2-[(4,5-2H2)-1H-imidazol-1-yl]acetic acid hydrochloride

• ChemBase ID: 171554
• Molecular Formular: C5H7ClN2O2
• Molecular Mass: 162.57428
• Monoisotopic Mass: 162.01960515
• SMILES: Cl.n1ccn(c1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cncc1.Cl
• InChI: InChI=1S/C5H6N2O2.ClH/c8-5(9)3-7-2-1-6-4-7;/h1-2,4H,3H2,(H,8,9);1H
• InChIKey: JKZJSYXGKHQHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,5-^2H₂)-1H-imidazol-1-yl]acetic acid hydrochloride
• IUPAC Traditional name: (4,5-^2H₂)imidazol-1-ylacetic acid hydrochloride
• Synonyms: Imidazol-1-yl-acetic Acid-d2 Hydrochloride

Database IDs

• CAS Number: 1185102-88-8
• PubChem SID: 164227464
• PubChem CID: 45039554

CALCULATED PROPERTIES

• Acid pKa: 3.4908051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2797275
• LogD (pH = 7.4): -1.9524004
• Log P: -1.2594637
• Molar Refractivity: 29.9941 cm^3
• Polarizability: 11.439632 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid