1-propyl-1H-imidazole-2-carbaldehyde

• ChemBase ID: 31625
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(n(ccn1)CCC)C=O
• Canonical SMILES: CCCn1ccnc1C=O
• InChI: InChI=1S/C7H10N2O/c1-2-4-9-5-3-8-7(9)6-10/h3,5-6H,2,4H2,1H3
• InChIKey: COIFMOLQDBIKOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H-imidazole-2-carbaldehyde
• IUPAC Traditional name: 1-propylimidazole-2-carbaldehyde
• Synonyms: 1-Propyl-1H-imidazole-2-carbaldehyde

Database IDs

• CAS Number: 161500-05-6
• MDL Number: MFCD06740618
• PubChem SID: 160994932
• PubChem CID: 4777660

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3151735
• LogD (pH = 7.4): 1.3362455
• Log P: 1.3365222
• Molar Refractivity: 39.2301 cm^3
• Polarizability: 14.498746 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false