methanesulfonic acid 4-{2-[(dimethylcarbamoyl)methoxy]-2-oxoethyl}phenyl 4-carbamimidamidobenzoate

• ChemBase编号: 155029
• 分子式: C21H26N4O8S
• 平均质量: 494.51814
• 单一同位素质量: 494.14713481
• SMILES: CN(C)C(=O)COC(=O)Cc1ccc(cc1)OC(=O)c1ccc(cc1)NC(=N)N.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.CN(C(=O)COC(=O)Cc1ccc(cc1)OC(=O)c1ccc(cc1)NC(=N)N)C
• InChI: InChI=1S/C20H22N4O5.CH4O3S/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22;1-5(2,3)4/h3-10H,11-12H2,1-2H3,(H4,21,22,23);1H3,(H,2,3,4)
• InChIKey: FSEKIHNIDBATFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methanesulfonic acid 4-{2-[(dimethylcarbamoyl)methoxy]-2-oxoethyl}phenyl 4-carbamimidamidobenzoate; 4-{2-[(dimethylcarbamoyl)methoxy]-2-oxoethyl}phenyl 4-carbamimidamidobenzoate; methanesulfonic acid
• IUPAC传统名: camostat; methanesulfonic acid
• 别名: 4-[[4-[(Aminoiminomethyl)amino]benzoyl]oxy]benzeneacetic acid 2-(dimethylamino)-2-oxoethyl ester methanesulfonate; FOY 305; FOY-S 980; Foipan mesylate; Camostat mesylate; Camostat Mesilate (FOY-305)

登记号

• CAS号: 59721-29-8
• MDL号: MFCD00941410
• PubChem SID: 162249167
• PubChem CID: 5284360

理论计算性质

• Acid pKa: 19.543585
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.81215864
• LogD (pH = 7.4): 0.3649923
• Log P: 1.5107094
• 摩尔折射率: 117.7716 cm^3
• 极化性: 40.389175 Å^3
• 极化表面积: 134.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: ≥24 mg/mL
• 外观: white to tan powder

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38-50
• 安全公开号: 26-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335-H400
• GHS警示性声明: P261-P273-P305 + P351 + P338
• 保存温度: 2-8°C

药理学性质

• 作用靶点: HCV Protease

产品相关信息

• 纯度: ≥98% (HPLC)
• 成盐信息: Mesilate
• Empirical Formula (Hill Notation): C20H22N4O5·CH3SO3H

详细说明

Sigma Aldrich - SML0057

Biochem/physiol Actions
Camostat is a synthetic, orally bioavailble serine protease inhibitor.