1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid hydrate

• ChemBase编号: 154543
• 分子式: C17H13NO8
• 平均质量: 359.28702
• 单一同位素质量: 359.06411638
• SMILES: c1cc(c(cc1C(=O)c1c2cc(c(cc2cc(n1)C(=O)O)O)O)O)O.O
• Canonical SMILES: OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O.O
• InChI: InChI=1S/C17H11NO7.H2O/c19-11-2-1-7(4-12(11)20)16(23)15-9-6-14(22)13(21)5-8(9)3-10(18-15)17(24)25;/h1-6,19-22H,(H,24,25);1H2
• InChIKey: QHAUFGIHMBUQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid hydrate
• IUPAC传统名: 1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid hydrate
• 别名: NBI-31772 hydrate

登记号

• CAS号: 374620-70-9(anhydrous)
• MDL号: MFCD20274527
• PubChem SID: 162248682
• PubChem CID: 71311894

理论计算性质

• Acid pKa: 0.96859384
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 0.5985669
• LogD (pH = 7.4): -1.1039679
• Log P: 2.4194255
• 摩尔折射率: 85.3626 cm^3
• 极化性: 33.403545 Å^3
• 极化表面积: 148.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: solid

安全信息

• 保存条件: protect from light
• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H11NO7 · xH2O

详细说明

Sigma Aldrich - N8289

Biochem/physiol Actions
NBI-31772 is an insulin-like growth factor-1 binding proteins (IGFBPs) inhibitor; IGF-1 potentiator. NBI-31772 is an air/DMSO DOPA oxidation product, which inhibits IGF binding to IFGFB′s. NBI-31772 displaces IGF-1 from IGF1:IGFBP complex. Thus, it increases circulating level of IGF-1. NBI-31772 does not bind to IGFR.