4-methyl-2-propyl-1H-imidazole

• ChemBase ID: 117127
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: n1c([nH]cc1C)CCC
• Canonical SMILES: CCCc1[nH]cc(n1)C
• InChI: InChI=1S/C7H12N2/c1-3-4-7-8-5-6(2)9-7/h5H,3-4H2,1-2H3,(H,8,9)
• InChIKey: BVGQGPWKBMTPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-propyl-1H-imidazole
• IUPAC Traditional name: 4-methyl-2-propyl-1H-imidazole
• Synonyms: 4-methyl-2-propyl-1H-imidazole

Database IDs

• CAS Number: 37455-55-3
• MDL Number: MFCD09608108
• PubChem SID: 162102634
• PubChem CID: 12199456

CALCULATED PROPERTIES

• Acid pKa: 15.148516
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.07675041
• LogD (pH = 7.4): 1.0390401
• Log P: 1.2543153
• Molar Refractivity: 37.2729 cm^3
• Polarizability: 14.353025 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.149

Product Information

• Purity: 95+%