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

• ChemBase ID: 14591
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c12n(c(nc1cccc2)C=O)CCC
• Canonical SMILES: CCCn1c(C=O)nc2c1cccc2
• InChI: InChI=1S/C11H12N2O/c1-2-7-13-10-6-4-3-5-9(10)12-11(13)8-14/h3-6,8H,2,7H2,1H3
• InChIKey: YQXBQNVSLZRMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 1-propyl-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 1-Propyl-1H-benzoimidazole-2-carbaldehyde; 1-Propyl-1H-benzimidazole-2-carbaldehyde; 1-propyl-1H-1,3-benzodiazole-2-carbaldehyde

Database IDs

• CAS Number: 123511-50-2
• MDL Number: MFCD03130243
• PubChem SID: 160977898
• PubChem CID: 962472

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7395377
• LogD (pH = 7.4): 2.7412288
• Log P: 2.7412505
• Molar Refractivity: 55.1858 cm^3
• Polarizability: 22.013353 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.594
• Hydrophobicity(logP): 2.54

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%