1,4,5,6-tetrahydropyrimidin-2-amine hydrochloride

• ChemBase编号: 160263
• 分子式: C4H10ClN3
• 平均质量: 135.5953
• 单一同位素质量: 135.05632502
• SMILES: C1CCNC(=N1)N.Cl
• Canonical SMILES: NC1=NCCCN1.Cl
• InChI: InChI=1S/C4H9N3.ClH/c5-4-6-2-1-3-7-4;/h1-3H2,(H3,5,6,7);1H
• InChIKey: GRHGTRIHFULSAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,5,6-tetrahydropyrimidin-2-amine hydrochloride
• IUPAC传统名: 1,4,5,6-tetrahydropyrimidin-2-amine hydrochloride
• 别名: 1,4,5,6-Tetrahydro-2-pyrimidinamine Monohydrochloride; 2-Amino-1,4,5,6-tetrahydropyrimidine Hydrochloride; 1,4,5,6-tetrahydropyrimidin-2-amine hydrochloride

登记号

• CAS号: 26893-39-0
• MDL号: MFCD08704591
• PubChem SID: 162254398
• PubChem CID: 22557527

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.2625566
• LogD (pH = 7.4): -3.2609136
• Log P: -0.84711874
• 摩尔折射率: 28.0116 cm^3
• 极化性: 10.38061 Å^3
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 135 - 137°C
• 疏水性(logP): -1.213

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - A629980

Used for preparation of N-Aryl-N'[(1,4,5,6-tetrahydropyrimidin-2-yl)- or (4,5,6,7-tetrahydro-1-H-1,3-diazepin-2-yl]ureas for intestinal disorders and as antihypertensives.

参考文献

• Moore, W.M., et al.: J. Med. Chem., 39, 669 (1996)