1-chloroisoquinolin-6-amine

• ChemBase ID: 292798
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: Nc1cc2c(cc1)c(Cl)ncc2
• Canonical SMILES: Nc1ccc2c(c1)ccnc2Cl
• InChI: InChI=1S/C9H7ClN2/c10-9-8-2-1-7(11)5-6(8)3-4-12-9/h1-5H,11H2
• InChIKey: TZBKVCUKSMTGMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroisoquinolin-6-amine
• IUPAC Traditional name: 1-chloroisoquinolin-6-amine
• Synonyms: 1-Chloroisoquinolin-6-amine

Database IDs

• CAS Number: 347146-33-2
• PubChem SID: 180678329
• PubChem CID: 22674114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7292119
• LogD (pH = 7.4): 1.740204
• Log P: 1.7403461
• Molar Refractivity: 50.9178 cm^3
• Polarizability: 20.011976 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%