1-({[dichloro(2H3)phenyl]methylidene}amino)guanidine; acetic acid

• ChemBase编号: 135910
• 分子式: C10H12Cl2N4O2
• 平均质量: 291.13388
• 单一同位素质量: 290.033731
• SMILES: c1cc(c(c(c1)Cl)/C=N/NC(=N)N)Cl.CC(=O)O
• Canonical SMILES: NC(=N)N/N=C/c1c(Cl)cccc1Cl.CC(=O)O
• InChI: InChI=1S/C8H8Cl2N4.C2H4O2/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12;1-2(3)4/h1-4H,(H4,11,12,14);1H3,(H,3,4)
• InChIKey: MCSPBPXATWBACD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[dichloro(^2H₃)phenyl]methylidene}amino)guanidine; acetic acid
• IUPAC传统名: 1-({[dichloro(^2H₃)phenyl]methylidene}amino)guanidine; acetic acid
• 别名: 单醋酸胍那苄; 2,6-二氯苯亚甲基-3,4,5-d3-乙酸氨基胍; Guanabenz monoacetate; 2,6-Dichlorobenzylidene-3,4,5-d3-aminoguanidine acetate

登记号

• PubChem SID: 162230181
• PubChem CID: 71309482

理论计算性质

• Acid pKa: 19.691013
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.05313635
• LogD (pH = 7.4): 1.3369149
• Log P: 2.1753323
• 摩尔折射率: 79.0603 cm^3
• 极化性: 21.562864 Å^3
• 极化表面积: 74.26 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

• 熔点: 193 °C(lit.)
• 质量偏移: M+3

产品相关信息

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 294.09 by atom % calculation
• Empirical Formula (Hill Notation): C8D3H5Cl2N4 · C2H4O2

详细说明

Sigma Aldrich - 614041

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.