1-(propan-2-yl)-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 15183
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c12c(nc(n1C(C)C)C=O)cccc2
• Canonical SMILES: O=Cc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C11H12N2O/c1-8(2)13-10-6-4-3-5-9(10)12-11(13)7-14/h3-8H,1-2H3
• InChIKey: GHWMKMLXYMLFPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 1-isopropyl-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 1-Isopropyl-1H-benzoimidazole-2-carbaldehyde; 1-Isopropyl-1H-benzimidazole-2-carbaldehyde; 1-isopropyl-1H-benzo[d]imidazole-2-carbaldehyde; 1-(propan-2-yl)-1H-1,3-benzodiazole-2-carbaldehyde

Database IDs

• CAS Number: 339547-40-9
• MDL Number: MFCD04373175
• PubChem SID: 160978490
• PubChem CID: 1073273

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6336775
• LogD (pH = 7.4): 2.6352825
• Log P: 2.635303
• Molar Refractivity: 55.0806 cm^3
• Polarizability: 22.013235 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.442
• Hydrophobicity(logP): 2.32

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%