1-chloroisoquinolin-5-amine

• ChemBase ID: 90573
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: n1c(c2cccc(c2cc1)N)Cl
• Canonical SMILES: Nc1cccc2c1ccnc2Cl
• InChI: InChI=1S/C9H7ClN2/c10-9-7-2-1-3-8(11)6(7)4-5-12-9/h1-5H,11H2
• InChIKey: DDELEGMETMZLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroisoquinolin-5-amine
• IUPAC Traditional name: 1-chloroisoquinolin-5-amine
• Synonyms: 1-Chloroisoquinolin-5-amine; 5-Amino-1-chloroisoquinoline 98%

Database IDs

• CAS Number: 374554-54-8
• MDL Number: MFCD09258640
• PubChem SID: 162077370
• PubChem CID: 459771

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7396969
• LogD (pH = 7.4): 1.7403378
• Log P: 1.7403461
• Molar Refractivity: 50.9178 cm^3
• Polarizability: 20.010246 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant