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CAS No.: | 58142-49-7 |
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Name: | 5-Isoquinolinamine,3-chloro-(9CI) |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C9H7ClN2 |
Molecular Weight: | 178.621 |
Synonyms: | 3-Chloroisoquinolin-5-amine; |
Density: | 1.363 g/cm3 |
Boiling Point: | 372.583 °C at 760 mmHg |
Flash Point: | 179.132 °C |
PSA: | 38.91000 |
LogP: | 3.05160 |
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The 5-Amino-3-chloroisoquinoline, with the CAS registry number 58142-49-7, is also known as 5-Isoquinolinamine,3-chloro-(9CI). It belongs to the product category of Isoquinoline. This chemical's molecular formula is C9H7ClN2 and molecular weight is 178.62. Its systematic name is called 3-chloroisoquinolin-5-amine.
Physical properties of 5-Amino-3-chloroisoquinoline: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 6; (6)ACD/BCF (pH 7.4): 6; (7)ACD/KOC (pH 5.5): 128; (8)ACD/KOC (pH 7.4): 129; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.712; (13)Molar Refractivity: 51.318 cm3; (14)Molar Volume: 131.004 cm3; (15)Surface Tension: 61.564 dyne/cm; (16)Density: 1.363 g/cm3; (17)Flash Point: 179.132 °C; (18)Enthalpy of Vaporization: 61.974 kJ/mol; (19)Boiling Point: 372.583 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Nc2cccc1cnc(Cl)cc12
(2)InChI: InChI=1/C9H7ClN2/c10-9-4-7-6(5-12-9)2-1-3-8(7)11/h1-5H,11H2
(3)InChIKey: ZITUQCQEDBPHMJ-UHFFFAOYAG