1-(2-methyl-1H-imidazol-1-yl)propan-2-ol

• ChemBase ID: 236079
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1(c(ncc1)C)CC(O)C
• Canonical SMILES: CC(Cn1ccnc1C)O
• InChI: InChI=1S/C7H12N2O/c1-6(10)5-9-4-3-8-7(9)2/h3-4,6,10H,5H2,1-2H3
• InChIKey: VUFBCWUJICCKDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1H-imidazol-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(2-methylimidazol-1-yl)propan-2-ol
• Synonyms: 1-(2-methyl-1H-imidazol-1-yl)propan-2-ol

Database IDs

• MDL Number: MFCD12765013
• PubChem SID: 164291989
• PubChem CID: 11542800

CALCULATED PROPERTIES

• Acid pKa: 15.182864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0824618
• LogD (pH = 7.4): -0.30968568
• Log P: -0.0720104
• Molar Refractivity: 39.0613 cm^3
• Polarizability: 14.975163 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.265

Product Information

• Purity: 95%