4-carbamimidamidobenzoic acid hydrochloride

• ChemBase编号: 69424
• 分子式: C8H10ClN3O2
• 平均质量: 215.6369
• 单一同位素质量: 215.04615426
• SMILES: N(C(=N)N)c1ccc(cc1)C(=O)O.Cl
• Canonical SMILES: NC(=N)Nc1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C8H9N3O2.ClH/c9-8(10)11-6-3-1-5(2-4-6)7(12)13;/h1-4H,(H,12,13)(H4,9,10,11);1H
• InChIKey: YETFLAUJROGBMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-carbamimidamidobenzoic acid hydrochloride
• IUPAC传统名: 4-guanidinobenzoic acid hydrochloride; @4-guanidinobenzoic acid hydrochloride
• 别名: 4-胍基苯甲酸 盐酸盐; 对胍基苯甲酸 盐酸盐; 4-Guanidobenzoic acid hydrochloride; 4-Guanidinobenzoic acid hydrochloride; N-(4-Carboxyphenyl)guanidine hydrochloride; 4-GUANIDINOBENZOIC ACID HYDROCHLORIDE; 4-[(Aminoiminomethyl)amino]benzoic Acid Hydrochloride; p-Guanidinobenzoic Acid Hydrochloride; 4-Guanidinobenzoic Acid Hydrochloride Salt

登记号

• CAS号: 42823-46-1
• EC号: 255-956-3
• MDL号: MFCD00040587
• Beilstein号: 3718032
• PubChem SID: 24863351; 162035150
• PubChem CID: 3084875

理论计算性质

• Acid pKa: 4.022888
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.0518633
• LogD (pH = 7.4): -1.0407994
• Log P: -1.0406762
• 摩尔折射率: 59.448 cm^3
• 极化性: 17.535412 Å^3
• 极化表面积: 99.2 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

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 250-260°C; 285 °C (dec.)(lit.); 285°C dec.

安全信息

• 保存条件: 2-8°C; Refrigerator
• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 否
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95+%; 99%
• 线性分子式: H2NC(=NH)NHC6H4CO2H · HCl

详细说明

MP Biomedicals - 02157283

Hydrochloride
Crystalline

Sigma Aldrich - 374962

包装
5 g in glass bottle

Toronto Research Chemicals - G821300

Aminobenzoic acid derivatives for treatment of chronic inflammatory diseases.

参考文献

• Pennisi, E., et al.: Science, 270, 1916 (1995)