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

• ChemBase ID: 240260
• Molecular Formular: C7H8N2
• Molecular Mass: 120.15182
• Monoisotopic Mass: 120.06874827
• SMILES: N1c2c(nccc2)CC1
• Canonical SMILES: C1Nc2c(C1)nccc2
• InChI: InChI=1S/C7H8N2/c1-2-6-7(8-4-1)3-5-9-6/h1-2,4,9H,3,5H2
• InChIKey: JKWQHCSGMTWRIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18256419
• PubChem SID: 164296170
• PubChem CID: 18771136

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20074402
• LogD (pH = 7.4): 0.28547662
• Log P: 0.29806346
• Molar Refractivity: 36.8267 cm^3
• Polarizability: 13.444094 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 1.251

Product Information

• Purity: 95%