N-{6-chloro-9H-pyrido[3,4-b]indol-8-yl}pyridine-3-carboxamide dihydrochloride

• ChemBase编号: 153992
• 分子式: C17H13Cl3N4O
• 平均质量: 395.67032
• 单一同位素质量: 394.0154941
• SMILES: c1cc(cnc1)C(=O)Nc1cc(cc2c1[nH]c1c2ccnc1)Cl.Cl.Cl
• Canonical SMILES: Clc1cc(NC(=O)c2cccnc2)c2c(c1)c1ccncc1[nH]2.Cl.Cl
• InChI: InChI=1S/C17H11ClN4O.2ClH/c18-11-6-13-12-3-5-20-9-15(12)21-16(13)14(7-11)22-17(23)10-2-1-4-19-8-10;;/h1-9,21H,(H,22,23);2*1H
• InChIKey: QTDCBADLGJZBHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{6-chloro-9H-pyrido[3,4-b]indol-8-yl}pyridine-3-carboxamide dihydrochloride
• IUPAC传统名: N-{6-chloro-9H-pyrido[3,4-b]indol-8-yl}pyridine-3-carboxamide dihydrochloride
• 别名: N-(6-Chloro-9H-pyrido[3,4-b]indol-8-yl)-3-pyridinecarboxamide dihydrochloride; PS-1145 dihydrochloride

登记号

• CAS号: 431898-65-6(freebase)
• MDL号: MFCD08705411
• PubChem SID: 162248131; 24724584
• PubChem CID: 16219884

理论计算性质

• Acid pKa: 10.875089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0393074
• LogD (pH = 7.4): 2.3449235
• Log P: 2.3514702
• 摩尔折射率: 89.4967 cm^3
• 极化性: 35.734486 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >3 mg/mL at ~60 °C, clear (with warming for 2 minutes); methanol: water (1:1): ≥5 mg/mL at 60 °C (With warming for 5 minutes.)
• 外观: yellow solid

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H11ClN4O · 2HCl

详细说明

Sigma Aldrich - P6624

Biochem/physiol Actions
PS-1145 is an IKB kinase (IKK) inhibitor.