3-chloroisoquinolin-4-amine

• ChemBase ID: 67175
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: c1nc(c(c2ccccc12)N)Cl
• Canonical SMILES: Clc1ncc2c(c1N)cccc2
• InChI: InChI=1S/C9H7ClN2/c10-9-8(11)7-4-2-1-3-6(7)5-12-9/h1-5H,11H2
• InChIKey: IRWRZLORRDTXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloroisoquinolin-4-amine
• IUPAC Traditional name: 3-chloroisoquinolin-4-amine
• Synonyms: 3-Chloro-4-isoquinolinamine

Database IDs

• CAS Number: 342899-38-1
• MDL Number: MFCD08235154
• PubChem SID: 162032911
• PubChem CID: 10631181

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.740309
• LogD (pH = 7.4): 1.7403456
• Log P: 1.7403461
• Molar Refractivity: 50.9178 cm^3
• Polarizability: 20.011477 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%