2-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid hydrochloride

• ChemBase编号: 270537
• 分子式: C10H13ClN2O4
• 平均质量: 260.67422
• 单一同位素质量: 260.05638459
• SMILES: c1(c(CN2CC(=O)NCC2)occ1)C(=O)O.Cl
• Canonical SMILES: O=C1NCCN(C1)Cc1occc1C(=O)O.Cl
• InChI: InChI=1S/C10H12N2O4.ClH/c13-9-6-12(3-2-11-9)5-8-7(10(14)15)1-4-16-8;/h1,4H,2-3,5-6H2,(H,11,13)(H,14,15);1H
• InChIKey: PKODAZYIWPNGTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid hydrochloride
• IUPAC传统名: 2-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid hydrochloride
• 别名: 2-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid hydrochloride

登记号

• MDL号: MFCD17480417
• PubChem SID: 164326447
• PubChem CID: 50988781

理论计算性质

• 质子供体: 2
• LogD (pH = 5.5): -2.0735888
• LogD (pH = 7.4): -3.6209922
• Log P: -1.8703705
• 摩尔折射率: 55.0823 cm^3
• 极化性: 20.867674 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 4.188711
• 质子受体: 4

分子性质

理化性质

• 疏水性(logP): -2.116

产品相关信息

• 纯度: 95%