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b-Alanine, N-(8-quinolinylsulfonyl)-

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Name

b-Alanine, N-(8-quinolinylsulfonyl)-

EINECS N/A
CAS No. 299936-94-0 Density 1.437 g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C12H12N2O4S Boiling Point 544.1 °C at 760 mmHg
Molecular Weight 280.2997 Flash Point 282.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 299936-94-0 (b-Alanine, N-(8-quinolinylsulfonyl)-) Hazard Symbols N/A
Synonyms

N-(Quinolin-8-ylsulfonyl)-β-alanine;N-(8-Quinolinylsulfonyl)-β-alanine;

 

b-Alanine, N-(8-quinolinylsulfonyl)- Specification

The b-Alanine, N-(8-quinolinylsulfonyl)-, with the CAS registry number 299936-94-0, is also known as N-(8-Quinolinylsulfonyl)-β-alanine. This chemical's molecular formula is C12H12N2O4S and molecular weight is 280.2997. What's more, its systematic name is N-(Quinolin-8-ylsulfonyl)-β-alanine. 

Physical properties about  the b-Alanine, N-(8-quinolinylsulfonyl)- are: (1) ACD/LogP: 0.64; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -0.82; (4) ACD/LogD (pH 7.4): -2.56; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 1.84; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 6; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 4; (12) Polar Surface Area: 84.95 Å2; (13) Index of Refraction: 1.638; (14) Molar Refractivity: 70.11 cm3; (15) Molar Volume: 195 cm3; (16) Polarizability: 27.79 10-24 cm3; (17) Surface Tension: 65.3 dyne/cm; (18) Density: 1.437 g/cm3; (19) Flash Point: 282.9 °C; (20) Enthalpy of Vaporization: 86.58 kJ/mol; (21)Boiling Point: 544.1 °C at 760 mmHg; (22) Vapour Pressure: 1.13E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCNS(=O)(=O)c1cccc2cccnc12
(2) InChI: InChI=1/C12H12N2O4S/c15-11(16)6-8-14-19(17,18)10-5-1-3-9-4-2-7-13-12(9)10/h1-5,7,14H,6,8H2,(H,15,16)
(3) InChIKey: WFMGWXVYMBAAQE-UHFFFAOYAT

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