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

• ChemBase编号: 10729
• 分子式: C5H7ClN2O2
• 平均质量: 162.57428
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-5-yl)acetic acid hydrochloride; 2-(1H-imidazol-4-yl)acetic acid hydrochloride
• IUPAC传统名: IMAC hydrochloride; imidazole-4-acetic acid hydrochloride; 1H-imidazole-4-acetic acid hydrochloride
• 别名: (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; 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

登记号

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

理论计算性质

• Acid pKa: 3.5250373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.425476
• LogD (pH = 7.4): -2.2428448
• Log P: -1.397158
• 摩尔折射率: 29.9484 cm^3
• 极化性: 11.428191 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

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

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Hygroscopic; IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

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

详细说明

MP Biomedicals - 05206313

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02193667

Hydrochloride
A GABA_c antagonist.

Sigma Aldrich - 219991

Biochem/physiol Actions
GABAC 受体上的竞争性拮抗剂。
包装
1, 5 g in glass bottle

Sigma Aldrich - 56770

Biochem/physiol Actions
GABAC 受体上的竞争性拮抗剂。