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25475-67-6

Basic Information
CAS No.: 25475-67-6
Name: 3-Isoquinolinamine
Article Data: 14
Cas Database
Molecular Structure:
Molecular Structure of 25475-67-6 (3-Isoquinolinamine)
Formula: C9H8N2
Molecular Weight: 144.176
Synonyms: Isoquinoline,3-amino- (6CI,7CI,8CI);3-Aminoisoquinoline;Isoquinolin-3-ylamine;NSC 218383;
EINECS: N/A
Density: 1.21 g/cm3
Melting Point: 154-156 °C
Boiling Point: 331.2 °C at 760 mmHg
Flash Point: 180.4 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: Xi,Xn
Risk Codes: 36/37/38
Safety: 26-36/37/39-24/25
Transport Information: N/A
PSA: 38.91000
LogP: 2.39820
Synthetic route

tert-butyl 2-(2-(1,3-dioxolan-2-yl)phenyl)-2-cyanoacetate

25475-67-6

isoquinolin-3-amine

Conditions
ConditionsYield
Stage #1: tert-butyl 2-(2-(1,3-dioxolan-2-yl)phenyl)-2-cyanoacetate In ethanol; water at 90℃; for 18h; Sealed tube;
Stage #2: With ammonium chloride In ethanol; water at 90℃; for 3h;
86%
135737-14-3

2-(2-formylphenyl)acetonitrile

25475-67-6

isoquinolin-3-amine

Conditions
ConditionsYield
With ammonia; trifluoroacetic acid In methanol for 4h; Heating;69%
150-30-1

Phenylalanine

10321-49-0

3-amino-4-bromoisoquinoline

A

25475-67-6

isoquinolin-3-amine

B

C18H17N3O

C

2-benzylpyrazino[2,3-c]isoquinolin-3-ol

Conditions
ConditionsYield
With copper(I) oxide; potassium phosphate In dimethyl sulfoxide at 90℃; for 40h; Inert atmosphere;A n/a
B 0.47 g
C 18%
19493-45-9

3-chloroisoquinoline

25475-67-6

isoquinolin-3-amine

Conditions
ConditionsYield
With ammonium hydroxide; copper(II) sulfate at 140℃;
34784-02-6

3-bromoisoquinoline

25475-67-6

isoquinolin-3-amine

Conditions
ConditionsYield
With ammonium hydroxide; copper(II) sulfate at 140℃;
50458-77-0

isoquinoline-3(S)-carboxamide

25475-67-6

isoquinolin-3-amine

Conditions
ConditionsYield
With potassium hydroxide; bromine
With potassium hydroxide; bromine Hofmann degradation; Cooling;
66729-00-8

3-amino-4-chloroisoquinoline

25475-67-6

isoquinolin-3-amine

Conditions
ConditionsYield
With methanol; sodium methylate at 200℃;
6624-49-3

isoquinoline-3-carboxylic acid

25475-67-6

isoquinolin-3-amine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: methanol; diazomethane; diethyl ether / Behandeln des Reaktionsprodukts in Methanol mit NH3
2: bromine; aqueous KOH
View Scheme
3336-49-0

4-isoquinolinol

25475-67-6

isoquinolin-3-amine

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: sulfuric acid; potassium nitrate
2: phosphoryl chloride
3: palladium/charcoal; ethanol / Hydrogenation
4: sodium methylate; methanol / 200 °C
View Scheme
101860-70-2

4-chloro-3-nitroisoquinoline

25475-67-6

isoquinolin-3-amine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: palladium/charcoal; ethanol / Hydrogenation
2: sodium methylate; methanol / 200 °C
View Scheme
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    3-Isoquinolinamine ISOQUINOLIN-3-AMINE CAS No.: 25475-67-6 Synonyms: IFLAB-BB F2108-0097; 3-Isoquinolinamine; 3-amino-isoquinoline; Isoquinolin-3-amine; 3-Aminoisoquinoline; Isoquinolin-3-ylaMine; 3-isoquinolineamine; Formula: C9H8N2

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Specification

The 3-Isoquinolinamine, with the CAS registry number 25475-67-6, is also known as Isoquinolin-3-ylamine. It belongs to the product categories of Amines; Quinolines, Isoquinolines&Quinoxalines; Quinoline&Isoquinoline; Heterocyclic Compounds; Quinolines, Isoquinolines & Quinoxalines; Building Blocks; Isoquinoline. This chemical's molecular formula is C9H8N2 and molecular weight is 144.17. What's more, its systematic name is Isoquinolin-3-amine.

Physical properties of 3-Isoquinolinamine are: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 1.85; (5)ACD/BCF (pH 5.5): 11.03; (6)ACD/BCF (pH 7.4): 14.87; (7)ACD/KOC (pH 5.5): 178.04; (8)ACD/KOC (pH 7.4): 239.97; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 16.13 Å2; (13)Index of Refraction: 1.708; (14)Molar Refractivity: 46.42 cm3; (15)Molar Volume: 119 cm3; (16)Polarizability: 18.4×10-24 cm3; (17)Surface Tension: 59.8 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 180.4 °C; (20)Enthalpy of Vaporization: 57.38 kJ/mol; (21)Boiling Point: 331.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000159 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection and you should avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C=NC(=CC2=C1)N
(2)InChI: InChI=1S/C9H8N2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H2,10,11)
(3)InChIKey: VYCKDIRCVDCQAE-UHFFFAOYSA-N