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| CAS No.: | 115007-34-6 |
|---|---|
| Name: | Mycophenolatemofetil |
| Article Data: | 14 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C23H31NO7 |
| Molecular Weight: | 433.502 |
| Synonyms: | 2-(4-Morpholinyl)ethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-4-hexenoate;Mycophenolate mofetil; |
| EINECS: | 12879-494-5 |
| Density: | 1.222 g/cm3 |
| Melting Point: | 93-94oC |
| Boiling Point: | 637.6oC at 760 mmHg |
| Flash Point: | 339.4oC |
| Solubility: | N/A |
| Appearance: | N/A |
| Hazard Symbols: | N/A |
| Risk Codes: | N/A |
| Safety: | |
| Transport Information: | N/A |
| PSA: | 94.53000 |
| LogP: | 2.46190 |
| Conditions | Yield |
|---|---|
| di(n-butyl)tin oxide In toluene at 120℃; for 24h; | 89.5% |
| Stage #1: 2-(morpholin-4-yl)ethanol With sodium ethanolate In ethanol at 0 - 25℃; Stage #2: methyl mycophenolate In toluene; xylene at 20 - 145℃; Product distribution / selectivity; | 85% |
| In ethyl acetate at 20℃; for 0.5h; | 81% |
| Conditions | Yield |
|---|---|
| toluene-4-sulfonic acid at 160℃; for 5h; Product distribution / selectivity; | 84% |
| (1S)-10-camphorsulfonic acid at 150 - 155℃; for 8h; Product distribution / selectivity; | 84% |
| at 160℃; for 5h; Product distribution / selectivity; | 84% |
2-(morpholin-4-yl)ethanol
6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid triethylamine salt
mycophenolate mofetil
| Conditions | Yield |
|---|---|
| Stage #1: 2-(morpholin-4-yl)ethanol; 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid triethylamine salt In o-xylene at 120℃; for 48 - 54h; Stage #2: With sulfuric acid In o-xylene; water pH=1.8; Stage #3: With sodium hydroxide In o-xylene; water pH=8; Product distribution / selectivity; | 75% |
| Stage #1: 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid triethylamine salt With hydrogenchloride In water; cyclohexanone at 120℃; for 48 - 54h; pH=3.1; Stage #2: 2-(morpholin-4-yl)ethanol In cyclohexanone at 120℃; for 110h; Molecular sieve; Stage #3: With sodium hydroxide; sulfuric acid Product distribution / selectivity; more than 3 stages; | 71% |
| In xylene at 125 - 130℃; for 65h; Product distribution / selectivity; | |
| Stage #1: 2-(morpholin-4-yl)ethanol; 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid triethylamine salt In xylene at 125 - 130℃; for 52h; Stage #2: With sulfuric acid; edetate disodium In water; xylene at 10 - 15℃; for 0.25h; pH=2; Product distribution / selectivity; |
2-(morpholin-4-yl)ethanol
6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid dibenzylamine salt
mycophenolate mofetil
| Conditions | Yield |
|---|---|
| Stage #1: 2-(morpholin-4-yl)ethanol; 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid dibenzylamine salt In o-xylene at 120℃; for 48h; Stage #2: With sulfuric acid In o-xylene; water pH=1.8; Stage #3: With sodium hydroxide In o-xylene; water pH=8; Product distribution / selectivity; |
2-(morpholin-4-yl)ethanol
6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid N,N,N',N'-tetramethylethylenediamine salt
mycophenolate mofetil
| Conditions | Yield |
|---|---|
| Stage #1: 2-(morpholin-4-yl)ethanol; 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid N,N,N',N'-tetramethylethylenediamine salt In o-xylene at 120℃; for 48h; Stage #2: With sulfuric acid In o-xylene; water pH=1.8; Stage #3: With sodium hydroxide In o-xylene; water pH=8; Product distribution / selectivity; |
2-(morpholin-4-yl)ethanol
6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid tert-octylamine salt
mycophenolate mofetil
| Conditions | Yield |
|---|---|
| Stage #1: 2-(morpholin-4-yl)ethanol; 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid tert-octylamine salt In o-xylene at 120℃; for 48h; Stage #2: With sulfuric acid In o-xylene; water pH=1.8; Stage #3: With sodium hydroxide In o-xylene; water pH=8; Product distribution / selectivity; |
2-(morpholin-4-yl)ethanol
6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid t-butylamine salt
mycophenolate mofetil
| Conditions | Yield |
|---|---|
| Stage #1: 2-(morpholin-4-yl)ethanol; 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid t-butylamine salt In o-xylene at 120℃; for 48h; Stage #2: With sulfuric acid In o-xylene; water pH=1.8; Stage #3: With sodium hydroxide In o-xylene; water pH=8; Product distribution / selectivity; |
2-(morpholin-4-yl)ethanol
6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid isopropylamine salt
mycophenolate mofetil
| Conditions | Yield |
|---|---|
| Stage #1: 2-(morpholin-4-yl)ethanol; 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid isopropylamine salt In o-xylene at 120℃; for 48h; Stage #2: With sulfuric acid In o-xylene; water pH=1.8; Stage #3: With sodium hydroxide In o-xylene; water pH=8; Product distribution / selectivity; |
2-(morpholin-4-yl)ethanol
6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid cyclohexylamine salt
mycophenolate mofetil
| Conditions | Yield |
|---|---|
| Stage #1: 2-(morpholin-4-yl)ethanol; 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid cyclohexylamine salt In o-xylene at 120℃; for 48h; Stage #2: With sulfuric acid In o-xylene; water pH=1.8; Stage #3: With sodium hydroxide In o-xylene; water pH=8; Product distribution / selectivity; |
2-(morpholin-4-yl)ethanol
E-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid chloride
B
mycophenolate mofetil
| Conditions | Yield |
|---|---|
| Stage #1: 2-(morpholin-4-yl)ethanol; E-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid chloride In DMF (N,N-dimethyl-formamide); dichloromethane at 20℃; for 12.4167h; Heating / reflux; Stage #2: With sodium hydrogencarbonate In DMF (N,N-dimethyl-formamide); dichloromethane; water at 15 - 20℃; pH=8.0; Product distribution / selectivity; | |
| Stage #1: 2-(morpholin-4-yl)ethanol; E-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid chloride In DMF (N,N-dimethyl-formamide); dichloromethane at 20 - 22℃; for 12.4167 - 14.4167h; Heating / reflux; Stage #2: With sodium hydroxide In DMF (N,N-dimethyl-formamide); dichloromethane; water at 20 - 22℃; pH=5.4 - 9.2; Product distribution / selectivity; |
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The 4-Hexenoic acid,6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-,2-(4-morpholinyl)ethyl ester, with its CAS registry number 115007-34-6, has the IUPAC name of 2-morpholin-4-ylethyl(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate. Besides, this chemical has the molecular foumula of C23H31NO7 and the molecular weight of 433.49.
The characteristics of 4-Hexenoic acid,6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-,2-(4-morpholinyl)ethyl ester are as follows: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 3.1; (5)ACD/BCF (pH 5.5): 14.33; (6)ACD/BCF (pH 7.4): 129.59; (7)ACD/KOC (pH 5.5): 121.2; (8)ACD/KOC (pH 7.4): 1096.1; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 83.53 Å2; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 114.22 cm3; (15)Molar Volume: 354.6 cm3; (16)Polarizability: 45.28×10-24cm3; (17)Surface Tension: 48.4 dyne/cm; (18)Density: 1.222 g/cm3; (19)Flash Point: 339.4 °C; (20)Enthalpy of Vaporization: 97.61 kJ/mol; (21)Boiling Point: 637.6 °C at 760 mmHg; (22)Vapour Pressure: 7.51E-17 mmHg at 25°C; (23)Exact Mass: 433.210052; (24)MonoIsotopic Mass: 433.210052; (25)Topological Polar Surface Area: 94.5; (26)Heavy Atom Count: 31; (27)Complexity: 646; (28)Defined Bond StereoCenter Count: 1; (29)Covalently-Bonded Unit Count: 1; (30)Feature 3D Acceptor Count: 4; (31)Feature 3D Donor Count: 1; (32)Feature 3D Cation Count: 1; (33)Feature 3D Hydrophobe Count: 1; (34)Feature 3D Ring Count: 3.
What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)OCCN3CCOCC3)OC
(2)Isomeric SMILES: CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)OC
(3)InChI: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+
(4)InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-N
