1-butyl-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 113428
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: n1c(n(c2c1cccc2)CCCC)C=O
• Canonical SMILES: CCCCn1c(C=O)nc2c1cccc2
• InChI: InChI=1S/C12H14N2O/c1-2-3-8-14-11-7-5-4-6-10(11)13-12(14)9-15/h4-7,9H,2-3,8H2,1H3
• InChIKey: XCCVBLAZECLPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 1-butyl-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 1-Butyl-1H-benzimidazole-2-carbaldehyde

Database IDs

• CAS Number: 430470-84-1
• MDL Number: MFCD02630714
• PubChem SID: 162098412
• PubChem CID: 2907865

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1841068
• LogD (pH = 7.4): 3.1857975
• Log P: 3.1858191
• Molar Refractivity: 59.7868 cm^3
• Polarizability: 23.859446 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.036
• Hydrophobicity(logP): 3.069

Product Information

• Purity: 95%; 95+%