isoquinoline-7-carboxamide

• ChemBase ID: 292946
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: NC(=O)c1cc2c(ccnc2)cc1
• Canonical SMILES: NC(=O)c1ccc2c(c1)cncc2
• InChI: InChI=1S/C10H8N2O/c11-10(13)8-2-1-7-3-4-12-6-9(7)5-8/h1-6H,(H2,11,13)
• InChIKey: RGGLAPZYXTXDGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-7-carboxamide
• IUPAC Traditional name: isoquinoline-7-carboxamide
• Synonyms: Isoquinoline-7-carboxamide

Database IDs

• CAS Number: 1158755-26-0
• PubChem SID: 180678477
• PubChem CID: 57512589

CALCULATED PROPERTIES

• Acid pKa: 14.600975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5226972
• LogD (pH = 7.4): 0.5946697
• Log P: 0.5956904
• Molar Refractivity: 49.4297 cm^3
• Polarizability: 19.78279 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%