5-chloroisoquinolin-1-amine

• ChemBase ID: 814370
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: c1cc2c(c(c1)Cl)ccnc2N
• Canonical SMILES: Clc1cccc2c1ccnc2N
• InChI: InChI=1S/C9H7ClN2/c10-8-3-1-2-7-6(8)4-5-12-9(7)11/h1-5H,(H2,11,12)
• InChIKey: OJTVYVJEOXXWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloroisoquinolin-1-amine
• IUPAC Traditional name: 5-chloroisoquinolin-1-amine
• Synonyms: 5-chloroisoquinolin-1-amine

Database IDs

• CAS Number: 102199-98-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8363906
• LogD (pH = 7.4): 2.1095974
• Log P: 2.1146264
• Molar Refractivity: 50.17 cm^3
• Polarizability: 19.951134 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%