6-chloroisoquinolin-1-amine

• ChemBase ID: 806816
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: Nc1c2ccc(cc2ccn1)Cl
• Canonical SMILES: Clc1ccc2c(c1)ccnc2N
• InChI: InChI=1S/C9H7ClN2/c10-7-1-2-8-6(5-7)3-4-12-9(8)11/h1-5H,(H2,11,12)
• InChIKey: XTKBXXNAQGTFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroisoquinolin-1-amine
• IUPAC Traditional name: 6-chloroisoquinolin-1-amine
• Synonyms: 6-CHLORO-ISOQUINOLIN-1-YLAMINE

Database IDs

• CAS Number: 102200-00-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.027183
• LogD (pH = 7.4): 2.0266435
• Log P: 2.1146264
• Molar Refractivity: 50.17 cm^3
• Polarizability: 19.945257 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%