2-{5-[(2,6-dimethylmorpholin-4-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetic acid hydrochloride

• ChemBase编号: 34477
• 分子式: C10H18ClN5O3
• 平均质量: 291.73462
• 单一同位素质量: 291.10981714
• SMILES: C(n1nnnc1CN1CC(OC(C1)C)C)C(=O)O.Cl
• Canonical SMILES: OC(=O)Cn1nnnc1CN1CC(C)OC(C1)C.Cl
• InChI: InChI=1S/C10H17N5O3.ClH/c1-7-3-14(4-8(2)18-7)5-9-11-12-13-15(9)6-10(16)17;/h7-8H,3-6H2,1-2H3,(H,16,17);1H
• InChIKey: SMEAYYKJTFAWIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2,6-dimethylmorpholin-4-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetic acid hydrochloride
• IUPAC传统名: {5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetic acid hydrochloride
• 别名: {5-[(2,6-Dimethylmorpholin-4-yl)methyl]-1H-tetrazol-1-yl}acetic acid hydrochloride

登记号

• MDL号: MFCD12027083
• PubChem SID: 160997784
• PubChem CID: 46736953

理论计算性质

• Acid pKa: 3.2606237
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7227595
• LogD (pH = 7.4): -3.9379618
• Log P: -2.2353587
• 摩尔折射率: 75.401 cm^3
• 极化性: 24.115282 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false