bis(3-amino-1H-pyrazole-4-carboxamide); sulfuric acid

• ChemBase编号: 51451
• 分子式: C8H14N8O6S
• 平均质量: 350.31176
• 单一同位素质量: 350.07570121
• SMILES: S(=O)(=O)(O)O.c1(c(c[nH]n1)C(=O)N)N.c1(c(c[nH]n1)C(=O)N)N
• Canonical SMILES: OS(=O)(=O)O.NC(=O)c1c[nH]nc1N.NC(=O)c1c[nH]nc1N
• InChI: InChI=1S/2C4H6N4O.H2O4S/c2*5-3-2(4(6)9)1-7-8-3;1-5(2,3)4/h2*1H,(H2,6,9)(H3,5,7,8);(H2,1,2,3,4)
• InChIKey: UMPKASYMNORSRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(3-amino-1H-pyrazole-4-carboxamide); sulfuric acid; bis(5-amino-1H-pyrazole-4-carboxamide); sulfuric acid
• IUPAC传统名: bis(3-amino-1H-pyrazole-4-carboxamide); sulfuric acid; bis(3-amino-2H-pyrazole-4-carboxamide); sulfuric acid
• 别名: 3-氨基-4-吡唑甲酰胺 半硫酸盐; 3-氨基吡唑-4-酰胺 半硫酸盐; 3-Amino-4-pyrazolecarboxamide hemisulfate salt; 3-Amino-1H-pyrazole-4-carboxamide hemisulfate; 3-Amino-4-pyrazolecarboxamide hemisulfate; 3-Amino-1H-pyrazole-4-carboxamide hemisulfate; 3-Amino-1H-pyrazole-4-carboxamide hemisulphate; 5-amino-1H-pyrazole-4-carboxamide hemisulfate

登记号

• CAS号: 27511-79-1
• EC号: 248-503-6
• MDL号: MFCD00013093
• Beilstein号: 3767200
• PubChem SID: 162056214; 24849280
• PubChem CID: 2723907

理论计算性质

• Acid pKa: 12.423975
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.45773965
• LogD (pH = 7.4): -0.4564127
• Log P: -0.4563983
• 摩尔折射率: 33.8377 cm^3
• 极化性: 11.219623 Å^3
• 极化表面积: 97.79 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: 224 °C (dec.)(lit.); ca 232°C dec.

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%; 97%
• 成盐信息: 1/2 H2SO4
• Empirical Formula (Hill Notation): C4H6N4O · 0.5H2SO4

详细说明

Sigma Aldrich - 153052

包装
5 g in glass bottle
Application
Reactant involved in synthesis of:
• Triazines and their phosphorus analogs1
• Pyrazolo[3,4-d]pyrimidines for use as cyclin-dependent kinase 2 inhibitors2