2-[(3,4,5,6-tetrahydropyridin-2-yl)amino]acetic acid

• ChemBase编号: 121003
• 分子式: C7H12N2O2
• 平均质量: 156.18238
• 单一同位素质量: 156.08987763
• SMILES: N1=C(NCC(=O)O)CCCC1
• Canonical SMILES: OC(=O)CNC1=NCCCC1
• InChI: InChI=1S/C7H12N2O2/c10-7(11)5-9-6-3-1-2-4-8-6/h1-5H2,(H,8,9)(H,10,11)
• InChIKey: SBZPVJZUCUMSGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4,5,6-tetrahydropyridin-2-yl)amino]acetic acid
• IUPAC传统名: (3,4,5,6-tetrahydropyridin-2-ylamino)acetic acid
• 别名: 2-((3,4,5,6-tetrahydropyridin-2-yl)amino)acetic acid; N-(3,4,5,6-tetrahydro-2-pyridinyl)glycine

登记号

• CAS号: 13754-02-4
• MDL号: MFCD15203786
• PubChem SID: 162215356
• PubChem CID: 22446594

理论计算性质

• Acid pKa: 3.0408251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9557922
• LogD (pH = 7.4): -1.9547204
• Log P: -1.954645
• 摩尔折射率: 39.8973 cm^3
• 极化性: 15.329303 Å^3
• 极化表面积: 61.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true