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

• ChemBase ID: 113458
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: n1(c(nc2c1cccc2)C=O)CC(C)C
• Canonical SMILES: O=Cc1nc2c(n1CC(C)C)cccc2
• InChI: InChI=1S/C12H14N2O/c1-9(2)7-14-11-6-4-3-5-10(11)13-12(14)8-15/h3-6,8-9H,7H2,1-2H3
• InChIKey: YSSSSYAZMZMSNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 1-(2-methylpropyl)-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 1-Isobutyl-1H-benzimidazole-2-carbaldehyde; 1-isobutyl-1H-benzo[d]imidazole-2-carbaldehyde

Database IDs

• CAS Number: 610275-02-0
• MDL Number: MFCD03130244
• PubChem SID: 162097857
• PubChem CID: 799522

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1045184
• LogD (pH = 7.4): 3.1062016
• Log P: 3.1062233
• Molar Refractivity: 59.6574 cm^3
• Polarizability: 23.859436 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.952

Product Information

• Purity: 95+%