6-oxo-1-propyl-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase编号: 280013
• 分子式: C8H12N2O3
• 平均质量: 184.19248
• 单一同位素质量: 184.08479225
• SMILES: N1=C(C(=O)O)CCC(=O)N1CCC
• Canonical SMILES: CCCN1N=C(CCC1=O)C(=O)O
• InChI: InChI=1S/C8H12N2O3/c1-2-5-10-7(11)4-3-6(9-10)8(12)13/h2-5H2,1H3,(H,12,13)
• InChIKey: BTANWDNTNYQSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-propyl-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC传统名: 6-oxo-1-propyl-4,5-dihydropyridazine-3-carboxylic acid
• 别名: 6-oxo-1-propyl-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

登记号

• MDL号: MFCD08445200
• PubChem SID: 180665544
• PubChem CID: 16228613

理论计算性质

• Acid pKa: 3.245018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5945983
• LogD (pH = 7.4): -2.7968776
• Log P: 0.640301
• 摩尔折射率: 45.3316 cm^3
• 极化性: 17.297281 Å^3
• 极化表面积: 69.97 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

• 疏水性(logP): 0.753

产品相关信息

• 纯度: 95%