1H-pyrrolo[3,2-b]pyridine-5-carboxamide

• ChemBase ID: 292638
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: NC(=O)c1nc2c([nH]cc2)cc1
• Canonical SMILES: NC(=O)c1ccc2c(n1)cc[nH]2
• InChI: InChI=1S/C8H7N3O/c9-8(12)7-2-1-5-6(11-7)3-4-10-5/h1-4,10H,(H2,9,12)
• InChIKey: VTWOTSSMNJVBTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[3,2-b]pyridine-5-carboxamide
• IUPAC Traditional name: 1H-pyrrolo[3,2-b]pyridine-5-carboxamide
• Synonyms: 1H-Pyrrolo[3,2-b]pyridine-5-carboxamide

Database IDs

• CAS Number: 146767-59-1
• PubChem SID: 180678169
• PubChem CID: 9989527

CALCULATED PROPERTIES

• Acid pKa: 13.613287
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.47666758
• LogD (pH = 7.4): 0.476676
• Log P: 0.47667632
• Molar Refractivity: 43.322 cm^3
• Polarizability: 17.487076 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%