ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate

• ChemBase编号: 4560
• 分子式: C7H9N3O3
• 平均质量: 183.16466
• 单一同位素质量: 183.06439116
• SMILES: CCOC(=O)c1cnc(N)nc1O
• Canonical SMILES: CCOC(=O)c1cnc(nc1O)N
• InChI: InChI=1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)
• InChIKey: HRRHGLKNOJHIGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate
• IUPAC传统名: ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate
• 别名: 2-氨基-4-羟基嘧啶-5-甲酸乙酯; 2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER; 2-Amino-5-carboethoxy-4-hydroxypyrimidine; 2-Amino-4-hydroxypyrimidine-5-carboxylic acid ethyl ester; Ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate; ETHYL 2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLATE

登记号

• CAS号: 15400-53-0
• EC号: 239-418-5
• MDL号: MFCD00039708
• Beilstein号: 165835
• PubChem SID: 160967992; 99443377
• PubChem CID: 84894

理论计算性质

JChem

• Acid pKa: 12.600258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2007618
• LogD (pH = 7.4): 1.2007698
• Log P: 1.2007726
• 摩尔折射率: 46.437 cm^3
• 极化性: 16.68679 Å^3
• 极化表面积: 98.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.38
• LOG S: -1.05
• 溶解度: 1.62e+01 g/l

分子性质

理化性质

• 熔点: ca 300°C dec.

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P280G-P305+P351+P338

产品相关信息

• 纯度: 95%; 95+%

详细说明

MP Biomedicals - 05211730

MP Biomedicals Rare Chemical collection

DrugBank - DB06906

Drug information: experimental