3-(2-methyl-1H-imidazol-1-yl)propanoic acid hydrochloride

• ChemBase ID: 23921
• Molecular Formular: C7H11ClN2O2
• Molecular Mass: 190.62744
• Monoisotopic Mass: 190.05090528
• SMILES: n1(c(ncc1)C)CCC(=O)O.Cl
• Canonical SMILES: Cc1nccn1CCC(=O)O.Cl
• InChI: InChI=1S/C7H10N2O2.ClH/c1-6-8-3-5-9(6)4-2-7(10)11;/h3,5H,2,4H2,1H3,(H,10,11);1H
• InChIKey: DWFGKOZPPTVIJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(2-methylimidazol-1-yl)propanoic acid hydrochloride
• Synonyms: 3-(2-methyl-1H-imidazol-1-yl)propanoic acid hydrochloride; 3-(2-Methyl-imidazol-1-yl)-propionic acid hydrochloride

Database IDs

• MDL Number: MFCD05884965
• PubChem SID: 160987228
• PubChem CID: 6602998

CALCULATED PROPERTIES

• Acid pKa: 4.21788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3724525
• LogD (pH = 7.4): -1.7033216
• Log P: -1.394731
• Molar Refractivity: 39.1342 cm^3
• Polarizability: 14.997193 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.135

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl