4-{6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridin-4-yl}benzene-1,2-diol hydrobromide

• ChemBase编号: 153702
• 分子式: C14H16BrNO2S
• 平均质量: 342.25134
• 单一同位素质量: 341.00851176
• SMILES: CN1Cc2c(ccs2)C(C1)c1ccc(c(c1)O)O.Br
• Canonical SMILES: CN1Cc2sccc2C(C1)c1ccc(c(c1)O)O.Br
• InChI: InChI=1S/C14H15NO2S.BrH/c1-15-7-11(10-4-5-18-14(10)8-15)9-2-3-12(16)13(17)6-9;/h2-6,11,16-17H,7-8H2,1H3;1H
• InChIKey: WUWJEHPRFDIUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridin-4-yl}benzene-1,2-diol hydrobromide
• IUPAC传统名: 4-{6-methyl-4H,5H,7H-thieno[2,3-c]pyridin-4-yl}benzene-1,2-diol hydrobromide
• 别名: 4-(3,4-Dihydroxyphenyl)-6-methyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine hydrobromide; SKF-89145 hydrobromide

登记号

• MDL号: MFCD04040026
• PubChem SID: 24899555; 162247841
• PubChem CID: 12888922

理论计算性质

• Acid pKa: 9.401889
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.10016934
• LogD (pH = 7.4): 1.6483254
• Log P: 2.4753442
• 摩尔折射率: 73.3286 cm^3
• 极化性: 27.861015 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble10 mg/mL; H2O: soluble4 mg/mL
• 外观: off-white solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: >98% (HPLC)
• Empirical Formula (Hill Notation): C14H15NO2S · HBr

详细说明

Sigma Aldrich - S3316

Biochem/physiol Actions
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