2-(1H-imidazol-5-yl)acetic acid hydrochloride

• ChemBase ID: 10729
• Molecular Formular: C5H7ClN2O2
• Molecular Mass: 162.57428
• Monoisotopic Mass: 162.01960515
• SMILES: c1[nH]cc(n1)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cc1c[nH]cn1.Cl
• InChI: InChI=1S/C5H6N2O2.ClH/c8-5(9)1-4-2-6-3-7-4;/h2-3H,1H2,(H,6,7)(H,8,9);1H
• InChIKey: MWHLCFYPFGFBQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-5-yl)acetic acid hydrochloride; 2-(1H-imidazol-4-yl)acetic acid hydrochloride
• IUPAC Traditional name: IMAC hydrochloride; imidazole-4-acetic acid hydrochloride; 1H-imidazole-4-acetic acid hydrochloride
• Synonyms: I4AA; (4-Imidazolyl)acetic acid hydrochloride; 4-Imidazoleacetic acid hydrochloride; 2-(1H-Imidazol-5-yl)acetic acid hydrochloride; Imidazole-4-acetic acid monohydrochloride; IMIDAZOLEACETIC ACID HYDROCHLORIDE; IMIDAZOLE-4-ACETIC ACID HYDROCHLORIDE; 4-Imidazoleacetic acid hydrochloride; (4-咪唑基)乙酸 盐酸盐; 4-咪唑乙酸 盐酸盐; 咪唑-4-乙酸单盐酸盐

Database IDs

• CAS Number: 3251-69-2
• EC Number: 221-840-6
• MDL Number: MFCD00012698
• Beilstein Number: 3701591
• PubChem SID: 24880385; 160974036; 24853158
• PubChem CID: 145685

CALCULATED PROPERTIES

• Acid pKa: 3.5250373
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.425476
• LogD (pH = 7.4): -2.2428448
• Log P: -1.397158
• Molar Refractivity: 29.9484 cm^3
• Polarizability: 11.428191 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-222 °C; 218-222 °C(lit.); 221-224°C; 224°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Hygroscopic; IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 96%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C5H6N2O2 · HCl

DETAILS

MP Biomedicals - 05206313

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02193667

Hydrochloride
A GABA_c antagonist.

Sigma Aldrich - 219991

Biochem/physiol Actions
Competitive antagonist at GABAC receptors.
Packaging
1, 5 g in glass bottle

Sigma Aldrich - 56770

Biochem/physiol Actions
Competitive antagonist at GABAC receptors.