2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetic acid hydrate

• ChemBase编号: 144385
• 分子式: C10H11N3O3
• 平均质量: 221.21264
• 单一同位素质量: 221.08004123
• SMILES: c1ccc(cc1)c1[nH]c(nn1)CC(=O)O.O
• Canonical SMILES: OC(=O)Cc1nnc([nH]1)c1ccccc1.O
• InChI: InChI=1S/C10H9N3O2.H2O/c14-9(15)6-8-11-10(13-12-8)7-4-2-1-3-5-7;/h1-5H,6H2,(H,14,15)(H,11,12,13);1H2
• InChIKey: RUUUNTKQYNZRNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetic acid hydrate
• IUPAC传统名: (5-phenyl-4H-1,2,4-triazol-3-yl)acetic acid hydrate
• 别名: (5-Phenyl-4H-1,2,4-triazol-3-yl)acetic acid hydrate

登记号

• MDL号: MFCD18428092
• PubChem SID: 162238600
• PubChem CID: 53398947

理论计算性质

• Acid pKa: 4.107891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4780852
• LogD (pH = 7.4): -2.1658177
• Log P: 0.93438756
• 摩尔折射率: 65.1154 cm^3
• 极化性: 20.736938 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C10H11N3O3

详细说明

Sigma Aldrich - CBR01008

Analysis Note
may contain up to 2 eq water and/or 0.5 eq KCl
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
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