bis(2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid) hydrate

• ChemBase编号: 144393
• 分子式: C20H22N4O5S2
• 平均质量: 462.54248
• 单一同位素质量: 462.10316182
• SMILES: Cc1ccc2c(c1)nc([nH]2)SCC(=O)O.Cc1ccc2c(c1)nc([nH]2)SCC(=O)O.O
• Canonical SMILES: OC(=O)CSc1nc2c([nH]1)ccc(c2)C.OC(=O)CSc1nc2c([nH]1)ccc(c2)C.O
• InChI: InChI=1S/2C10H10N2O2S.H2O/c2*1-6-2-3-7-8(4-6)12-10(11-7)15-5-9(13)14;/h2*2-4H,5H2,1H3,(H,11,12)(H,13,14);1H2
• InChIKey: NSHUPTVNQLHMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid) hydrate
• IUPAC传统名: bis([(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid) hydrate
• 别名: [(5-Methyl-1H-benzimidazol-2-yl)thio]acetic acid hemihydrate

登记号

• MDL号: MFCD18428084
• PubChem SID: 162238608
• PubChem CID: 53398932

理论计算性质

• Acid pKa: 3.87896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.77528477
• LogD (pH = 7.4): -0.8499308
• Log P: 1.3343052
• 摩尔折射率: 58.4741 cm^3
• 极化性: 23.664755 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C20H22N4O5S2

详细说明

Sigma Aldrich - CBR00990

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.
Legal Information
Product of ChemBridge Corp.