2-(1H-1,3-benzodiazol-2-yl)propanedial

• ChemBase ID: 252987
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1(nc2c([nH]1)cccc2)C(C=O)C=O
• Canonical SMILES: O=CC(c1nc2c([nH]1)cccc2)C=O
• InChI: InChI=1S/C10H8N2O2/c13-5-7(6-14)10-11-8-3-1-2-4-9(8)12-10/h1-7H,(H,11,12)
• InChIKey: QGYYFDCJOLNJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)propanedial
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)propanedial
• Synonyms: 1H-benzimidazol-2-ylmalonaldehyde

Database IDs

• CAS Number: 78587-80-1
• MDL Number: MFCD13899652
• PubChem SID: 164308897
• PubChem CID: 12394072

CALCULATED PROPERTIES

• Acid pKa: 7.0220456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67692786
• LogD (pH = 7.4): 0.16235313
• Log P: 0.6922436
• Molar Refractivity: 50.1942 cm^3
• Polarizability: 20.307842 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 0.818

Product Information

• Purity: 95%