1H,2H,3H-pyrrolo[3,2-b]pyridin-2-one

• ChemBase ID: 63158
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c12ncccc1NC(=O)C2
• Canonical SMILES: O=C1Nc2c(C1)nccc2
• InChI: InChI=1S/C7H6N2O/c10-7-4-6-5(9-7)2-1-3-8-6/h1-3H,4H2,(H,9,10)
• InChIKey: IHRRHTILSRVFPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H-pyrrolo[3,2-b]pyridin-2-one
• IUPAC Traditional name: 1H,3H-pyrrolo[3,2-b]pyridin-2-one
• Synonyms: 1,3-Dihydropyrrolo[3,2-b]pyridin-2-one; 1H,2H,3H-pyrrolo[3,2-b]pyridin-2-one; 1H-Pyrrolo[3,2-b]pyridin-2(3H)-one

Database IDs

• CAS Number: 32501-05-6
• MDL Number: MFCD02179615
• PubChem SID: 162028897
• PubChem CID: 316367

CALCULATED PROPERTIES

• Acid pKa: 11.890646
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23478003
• LogD (pH = 7.4): 0.24014524
• Log P: 0.24022809
• Molar Refractivity: 37.056 cm^3
• Polarizability: 13.588971 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.038

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%