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

• ChemBase ID: 256383
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: c1(n(ccn1)C)C(C(C)C)O
• Canonical SMILES: CC(C(c1nccn1C)O)C
• InChI: InChI=1S/C8H14N2O/c1-6(2)7(11)8-9-4-5-10(8)3/h4-7,11H,1-3H3
• InChIKey: FXCOPWVSPDUKDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686875
• PubChem SID: 164312293
• PubChem CID: 21589488

CALCULATED PROPERTIES

• Acid pKa: 13.350687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47739074
• LogD (pH = 7.4): 0.8324895
• Log P: 0.840528
• Molar Refractivity: 43.5419 cm^3
• Polarizability: 16.885595 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 0.186

Product Information

• Purity: 95%