2-(2-methyl-1H-imidazol-1-yl)propanoic acid hydrochloride

• ChemBase ID: 264148
• Molecular Formular: C7H11ClN2O2
• Molecular Mass: 190.62744
• Monoisotopic Mass: 190.05090528
• SMILES: n1(c(ncc1)C)C(C(=O)O)C.Cl
• Canonical SMILES: CC(n1ccnc1C)C(=O)O.Cl
• InChI: InChI=1S/C7H10N2O2.ClH/c1-5(7(10)11)9-4-3-8-6(9)2;/h3-5H,1-2H3,(H,10,11);1H
• InChIKey: PDNOFZDEPHCDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-(2-methylimidazol-1-yl)propanoic acid hydrochloride
• Synonyms: 2-(2-methyl-1H-imidazol-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD13186096
• PubChem SID: 164320058
• PubChem CID: 45792500

CALCULATED PROPERTIES

• Acid pKa: 3.81474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0524426
• LogD (pH = 7.4): -1.3823175
• Log P: -1.0696447
• Molar Refractivity: 38.9287 cm^3
• Polarizability: 14.99636 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -0.053

Product Information

• Purity: 95%