1-(propan-2-yl)-1H-imidazole-2-carbaldehyde

• ChemBase ID: 61972
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: n1(c(ncc1)C=O)C(C)C
• Canonical SMILES: O=Cc1nccn1C(C)C
• InChI: InChI=1S/C7H10N2O/c1-6(2)9-4-3-8-7(9)5-10/h3-6H,1-2H3
• InChIKey: WAEJIEIBRIUGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-imidazole-2-carbaldehyde
• IUPAC Traditional name: 1-isopropylimidazole-2-carbaldehyde
• Synonyms: 1-Isopropyl-1H-imidazole-2-carbaldehyde

Database IDs

• CAS Number: 53332-64-2
• MDL Number: MFCD07380878
• PubChem SID: 162027711
• PubChem CID: 10057568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2103198
• LogD (pH = 7.4): 1.2303127
• Log P: 1.2305748
• Molar Refractivity: 39.1249 cm^3
• Polarizability: 14.498552 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false