2-(3-oxopiperazin-1-yl)acetic acid

• ChemBase编号: 117769
• 分子式: C6H10N2O3
• 平均质量: 158.1552
• 单一同位素质量: 158.06914219
• SMILES: N1(CC(=O)NCC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCNC(=O)C1
• InChI: InChI=1S/C6H10N2O3/c9-5-3-8(2-1-7-5)4-6(10)11/h1-4H2,(H,7,9)(H,10,11)
• InChIKey: FDDVFMDIVCWGKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxopiperazin-1-yl)acetic acid
• IUPAC传统名: (3-oxopiperazin-1-yl)acetic acid
• 别名: (3-Oxopiperazin-1-yl)acetic acid; (3-oxopiperazin-1-yl)acetic acid; (3-oxopiperazin-1-yl)acetic acid hydrochloride; 2-(3-oxopiperazin-1-yl)acetic acid; (3-OXO-1-PIPERAZINYL)ACETIC ACID

登记号

• CAS号: 25629-32-7
• MDL号: MFCD16660427; MFCD06653413
• PubChem SID: 162102561
• PubChem CID: 4715305

理论计算性质

• Acid pKa: 2.8302906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3950613
• LogD (pH = 7.4): -4.723703
• Log P: -3.1972675
• 摩尔折射率: 36.9072 cm^3
• 极化性: 14.432061 Å^3
• 极化表面积: 69.64 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

• 分配系数: -1.553

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 95+%; 98%
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C6H10N2O3

详细说明

Sigma Aldrich - CBR00238

Other Notes
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