2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid

• ChemBase编号: 125008
• 分子式: C6H5ClN2O3
• 平均质量: 188.5685
• 单一同位素质量: 187.99886971
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C6H5ClN2O3/c7-4-1-2-5(10)9(8-4)3-6(11)12/h1-2H,3H2,(H,11,12)
• InChIKey: NJHHVYWIVRTAAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid
• IUPAC传统名: (3-chloro-6-oxopyridazin-1-yl)acetic acid
• 别名: (3-Chloro-6-oxopyridazin-1(6H)-yl)acetic acid; (3-chloro-6-oxopyridazin-1(6H)-yl)acetic acid; 2-(3-chloro-6-oxopyridazin-1(6H)-yl)acetic acid

登记号

• CAS号: 89581-61-3
• MDL号: MFCD06260675
• PubChem SID: 162219361
• PubChem CID: 5121297

理论计算性质

• Acid pKa: 3.1532726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.480429
• LogD (pH = 7.4): -3.6126738
• Log P: -0.15936746
• 摩尔折射率: 41.7261 cm^3
• 极化性: 15.379854 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C6H5ClN2O3

详细说明

Sigma Aldrich - CBR00361

Other Notes
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