2-{3H-imidazo[4,5-b]pyridin-2-yl}acetaldehyde

• ChemBase ID: 238434
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: [nH]1c(nc2c1nccc2)CC=O
• Canonical SMILES: O=CCc1nc2c([nH]1)nccc2
• InChI: InChI=1S/C8H7N3O/c12-5-3-7-10-6-2-1-4-9-8(6)11-7/h1-2,4-5H,3H2,(H,9,10,11)
• InChIKey: BQOUFFNKWLKKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3H-imidazo[4,5-b]pyridin-2-yl}acetaldehyde
• IUPAC Traditional name: 2-{3H-imidazo[4,5-b]pyridin-2-yl}acetaldehyde
• Synonyms: 2-{3H-imidazo[4,5-b]pyridin-2-yl}acetaldehyde

Database IDs

• MDL Number: MFCD22375393
• PubChem SID: 164294344
• PubChem CID: 71756174

CALCULATED PROPERTIES

• Acid pKa: 10.426443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2657074
• LogD (pH = 7.4): 0.26560783
• Log P: 0.26597056
• Molar Refractivity: 42.6236 cm^3
• Polarizability: 16.846348 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.304

Product Information

• Purity: 95%