2-(3,4-dihydroxybenzoyl)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)prop-2-enenitrile

• ChemBase编号: 156043
• 分子式: C17H12INO5
• 平均质量: 437.18535
• 单一同位素质量: 436.97602049
• SMILES: COc1cc(cc(c1O)I)/C=C(\C#N)/C(=O)c1ccc(c(c1)O)O
• Canonical SMILES: N#C/C(=C\c1cc(I)c(c(c1)OC)O)/C(=O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C17H12INO5/c1-24-15-6-9(5-12(18)17(15)23)4-11(8-19)16(22)10-2-3-13(20)14(21)7-10/h2-7,20-21,23H,1H3
• InChIKey: HSRMHXWCTRFVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydroxybenzoyl)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)prop-2-enenitrile
• IUPAC传统名: 2-(3,4-dihydroxybenzoyl)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)prop-2-enenitrile
• 别名: I-OMe-AG 538; I-OMe-Tyrphostin AG 538; α-Cyano-(3-methoxy-4-hydroxy-5-iodocinnamoyl)-(3′,4′-dihydroxyphenyl)ketone

登记号

• MDL号: MFCD03453582
• PubChem SID: 24278758; 162250181
• PubChem CID: 5353685

理论计算性质

• Acid pKa: 6.8837566
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.5451658
• LogD (pH = 7.4): 2.7652256
• Log P: 3.562761
• 摩尔折射率: 97.699 cm^3
• 极化性: 36.603546 Å^3
• 极化表面积: 110.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: 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
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... IGF1(3479), IGF1R(3480)

产品相关信息

• Empirical Formula (Hill Notation): C17H12INO5

详细说明

Sigma Aldrich - T7697

Biochem/physiol Actions
Insulin growth factor 1 (IGF-1) receptor protein tyrosine kinase inhibitor.