3-chloroisoquinolin-5-amine

• ChemBase ID: 797305
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: c1cc2c(c(c1)N)cc(nc2)Cl
• Canonical SMILES: Clc1ncc2c(c1)c(N)ccc2
• InChI: InChI=1S/C9H7ClN2/c10-9-4-7-6(5-12-9)2-1-3-8(7)11/h1-5H,11H2
• InChIKey: ZITUQCQEDBPHMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloroisoquinolin-5-amine
• IUPAC Traditional name: 3-chloroisoquinolin-5-amine
• Synonyms: 5-AMino-3-chloroisoquinoline

Database IDs

• CAS Number: 58142-49-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7396748
• LogD (pH = 7.4): 1.7403376
• Log P: 1.7403461
• Molar Refractivity: 50.9178 cm^3
• Polarizability: 20.002817 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%