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

• ChemBase ID: 15573
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: c1nc(n(c1)CC(=O)O)C.Cl
• Canonical SMILES: Cc1nccn1CC(=O)O.Cl
• InChI: InChI=1S/C6H8N2O2.ClH/c1-5-7-2-3-8(5)4-6(9)10;/h2-3H,4H2,1H3,(H,9,10);1H
• InChIKey: CKZLSFDSQQKOSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06801036
• PubChem SID: 160978880
• PubChem CID: 43810781

CALCULATED PROPERTIES

• Acid pKa: 3.7227356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6227088
• LogD (pH = 7.4): -1.9388857
• Log P: -1.6384641
• Molar Refractivity: 34.4348 cm^3
• Polarizability: 13.174284 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.362

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%