{2-[(dimethylamino)methyl]-1H-imidazol-5-yl}methanol

• ChemBase ID: 803407
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: C(O)c1[nH]c(nc1)CN(C)C
• Canonical SMILES: OCc1cnc([nH]1)CN(C)C
• InChI: InChI=1S/C7H13N3O/c1-10(2)4-7-8-3-6(5-11)9-7/h3,11H,4-5H2,1-2H3,(H,8,9)
• InChIKey: UFVVYPNIQRIBNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(dimethylamino)methyl]-1H-imidazol-5-yl}methanol
• IUPAC Traditional name: {2-[(dimethylamino)methyl]-3H-imidazol-4-yl}methanol
• Synonyms: (2-[(DIMETHYLAMINO)METHYL]-1H-IMIDAZOL-5-YL)METHANOL

CALCULATED PROPERTIES

• Acid pKa: 11.548817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3350158
• LogD (pH = 7.4): -1.0965358
• Log P: -0.97800964
• Molar Refractivity: 43.5759 cm^3
• Polarizability: 16.652727 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%