1-(3-ethylphenyl)-1-methyl-3-(naphthalen-1-yl)guanidine hydrochloride

• ChemBase编号: 153781
• 分子式: C20H22ClN3
• 平均质量: 339.86178
• 单一同位素质量: 339.1502254
• SMILES: CCc1cccc(c1)N(C)C(=N)Nc1cccc2c1cccc2.Cl
• Canonical SMILES: CCc1cccc(c1)N(C(=N)Nc1cccc2c1cccc2)C.Cl
• InChI: InChI=1S/C20H21N3.ClH/c1-3-15-8-6-11-17(14-15)23(2)20(21)22-19-13-7-10-16-9-4-5-12-18(16)19;/h4-14H,3H2,1-2H3,(H2,21,22);1H
• InChIKey: CKAKVKWRMCAYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethylphenyl)-1-methyl-3-(naphthalen-1-yl)guanidine hydrochloride
• IUPAC传统名: aptiganel hydrochloride
• 别名: Aptiganel hydrochloride; Cerestat; N-(3-Ethylphenyl)-N-methyl-N’-1-naphthalenylguanidine hydrochloride; CNS-1102

登记号

• MDL号: MFCD00867728
• PubChem SID: 24277735; 162247920
• PubChem CID: 60839

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.88281
• LogD (pH = 7.4): 3.8373373
• Log P: 5.2497163
• 摩尔折射率: 108.852 cm^3
• 极化性: 37.83781 Å^3
• 极化表面积: 39.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble20 mg/mL; H2O: soluble17 mg/mL
• 外观: white solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: >98% (HPLC)
• Empirical Formula (Hill Notation): C20H21N3 · HCl

详细说明

Sigma Aldrich - C4238

Biochem/physiol Actions
Noncompetitive NMDA glutamate receptor antagonist.