1H-imidazol-5-ylmethanol hydrochloride

• ChemBase编号: 64093
• 分子式: C4H7ClN2O
• 平均质量: 134.56418
• 单一同位素质量: 134.02469053
• SMILES: [nH]1cc(nc1)CO.Cl
• Canonical SMILES: OCc1c[nH]cn1.Cl
• InChI: InChI=1S/C4H6N2O.ClH/c7-2-4-1-5-3-6-4;/h1,3,7H,2H2,(H,5,6);1H
• InChIKey: WFNASTYGEKUMIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-imidazol-5-ylmethanol hydrochloride; (1H-imidazol-4-yl)methanol hydrochloride; 1H-imidazol-4-ylmethanol hydrochloride
• IUPAC传统名: 3H-imidazol-4-ylmethanol hydrochloride; 4-(hydroxymethyl)imidazole hydrochloride; imidazole-4-methanol hydrochloride
• 别名: 4-(羟基甲基)咪唑 盐酸盐; 4-羟甲基咪唑 盐酸盐; 4-Imidazolemethanol hydrochloride; 4-Imidazolemethanol hydrochloride; 4-HYDROXYMETHYLIMIDAZOLE; 4-(Hydroxymethyl)imidazole hydrochloride; 1H-imidazol-5-ylmethanol hydrochloride; 4-Imidazolemethanol hydrochloride; 4-Hydroxymethylimidazole hydrochloride; 4-Imidazolemethanol, Hydrochloride; 1H-Imidazole-4-methanol Monohydrochloride; 1H-Imidazol-5-ylmethanol Hydrochloride; 4-(Hydroxymethyl)imidazole, Hydrochloride; 4-(Hydroxymethyl)imidazole hydrochloride; (1H-Imidazol-4-yl)methanol hydrochloride; (1H-imidazol-5-yl)methanol hydrochloride; 5-(Hydroxymethyl)-1H-imidazole hydrochloride; 4-(Hydroxymethyl)-1H-imidazole hydrochloride 98+%

登记号

• CAS号: 32673-41-9
• EC号: 251-150-0
• MDL号: MFCD00012697
• Beilstein号: 3562041
• PubChem SID: 24853153; 162029832; 24278462
• PubChem CID: 122926

理论计算性质

• Acid pKa: 12.725339
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.34526
• LogD (pH = 7.4): -0.8466268
• Log P: -0.8311021
• 摩尔折射率: 25.3065 cm^3
• 极化性: 9.626726 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: off-white to yellow crystalline
• 熔点: 108-111 °C(lit.); 108-111°C; 108-111°C; 110 - 111°C
• 疏水性(logP): -1.067

安全信息

• 保存注意事项: Hygroscopic; IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H6N2O · HCl

详细说明

MP Biomedicals - 02105575

Hydrochloride
Off-white to yellow crystals

Sigma Aldrich - 219908

Application
合成含咪唑的模拟肽抑制剂。1
包装
1, 5 g in glass bottle