N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide dihydrochloride

• ChemBase编号: 155745
• 分子式: C10H17Cl2N3
• 平均质量: 250.16808
• 单一同位素质量: 249.07995292
• SMILES: CC(=N)NCc1cccc(c1)CN.Cl.Cl
• Canonical SMILES: NCc1cccc(c1)CNC(=N)C.Cl.Cl
• InChI: InChI=1S/C10H15N3.2ClH/c1-8(12)13-7-10-4-2-3-9(5-10)6-11;;/h2-5H,6-7,11H2,1H3,(H2,12,13);2*1H
• InChIKey: WDJHSQZCZGPGAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide dihydrochloride
• IUPAC传统名: N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide dihydrochloride
• 别名: N-([3-(aminomethyl)phenyl]methyl)ethanimidamide 二盐酸盐; N-([3-(Aminomethyl)phenyl]methyl)ethanimidamide dihydrochloride; 1400W dihydrochloride

登记号

• CAS号: 214358-33-5
• MDL号: MFCD03428622
• PubChem SID: 24278778; 162249883
• PubChem CID: 2733515

理论计算性质

• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -5.2340612
• LogD (pH = 7.4): -4.2782106
• Log P: 0.16739081
• 摩尔折射率: 64.9206 cm^3
• 极化性: 21.092993 Å^3
• 极化表面积: 61.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: 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: -20°C

药理学性质

• 相关基因信息: human ... NOS1(4842), NOS2(4843), NOS3(4846)

产品相关信息

• 纯度: >98%
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C10H15N3 · 2 HCl

详细说明

Sigma Aldrich - W4262

Biochem/physiol Actions
1400W dihydrochloride is a potent and selective inhibitor of inducible nitric oxide synthase (iNOS).