1-chloroisoquinoline-3-carboxamide

• ChemBase ID: 265635
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: n1c(c2c(cc1C(=O)N)cccc2)Cl
• Canonical SMILES: NC(=O)c1cc2ccccc2c(n1)Cl
• InChI: InChI=1S/C10H7ClN2O/c11-9-7-4-2-1-3-6(7)5-8(13-9)10(12)14/h1-5H,(H2,12,14)
• InChIKey: UIJJNGNKPYUDMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroisoquinoline-3-carboxamide
• IUPAC Traditional name: 1-chloroisoquinoline-3-carboxamide
• Synonyms: 1-chloroisoquinoline-3-carboxamide

Database IDs

• MDL Number: MFCD11106573
• PubChem SID: 164321545
• PubChem CID: 43166498

CALCULATED PROPERTIES

• Acid pKa: 14.132234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8057626
• LogD (pH = 7.4): 1.8057626
• Log P: 1.8057626
• Molar Refractivity: 54.9238 cm^3
• Polarizability: 21.708672 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 2.099

Product Information

• Purity: 95%