1-(3-methylbutyl)-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 306837
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: n1(c(nc2c1cccc2)C=O)CCC(C)C
• Canonical SMILES: O=Cc1nc2c(n1CCC(C)C)cccc2
• InChI: InChI=1S/C13H16N2O/c1-10(2)7-8-15-12-6-4-3-5-11(12)14-13(15)9-16/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: WEXPRFKZZPRCKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 1-(3-methylbutyl)-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 1-(3-methylbutyl)-1H-benzimidazole-2-carbaldehyde

Database IDs

• CAS Number: 610275-03-1
• MDL Number: MFCD03130242

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.471126
• LogD (pH = 7.4): 3.4728167
• Log P: 3.4728382
• Molar Refractivity: 64.3354 cm^3
• Polarizability: 25.70567 Å^3
• Polar Surface Area: 34.89 Å^2