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

• ChemBase ID: 113468
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: n1c(n(c2c1cccc2)CCCCC)C=O
• Canonical SMILES: CCCCCn1c(C=O)nc2c1cccc2
• InChI: InChI=1S/C13H16N2O/c1-2-3-6-9-15-12-8-5-4-7-11(12)14-13(15)10-16/h4-5,7-8,10H,2-3,6,9H2,1H3
• InChIKey: FYSQNAYENYYYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-pentyl-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 1-pentyl-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 1-Pentyl-1H-benzimidazole-2-carbaldehyde

Database IDs

• CAS Number: 610275-04-2
• MDL Number: MFCD03130241
• PubChem SID: 162098857
• PubChem CID: 3604520

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6286755
• LogD (pH = 7.4): 3.630366
• Log P: 3.6303878
• Molar Refractivity: 64.3878 cm^3
• Polarizability: 25.705671 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.478

Product Information

• Purity: 95+%