2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide hydrate hydrochloride

• ChemBase编号: 155639
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: CN(C)CC(=O)Nc1ccc2c(c1)c1ccccc1c(=O)[nH]2.O.Cl
• Canonical SMILES: CN(CC(=O)Nc1ccc2c(c1)c1ccccc1c(=O)[nH]2)C.O.Cl
• InChI: InChI=1S/C17H17N3O2.ClH.H2O/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15;;/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22);1H;1H2
• InChIKey: YCALIZUKAFUQCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide hydrate hydrochloride
• IUPAC传统名: 2-(dimethylamino)-N-(6-oxo-5H-phenanthridin-2-yl)acetamide hydrate hydrochloride
• 别名: N-(6-Oxo-5,6-dihydrophenanthridin-2-yl)-(N,N-dimethylamino)acetamide hydrochloride; PJ-34 hydrochloride hydrate

登记号

• CAS号: 344458-15-7
• PubChem SID: 24898531; 162249777
• PubChem CID: 16219859

理论计算性质

• Acid pKa: 11.072413
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20662205
• LogD (pH = 7.4): 1.6714664
• Log P: 1.868319
• 摩尔折射率: 88.9617 cm^3
• 极化性: 33.663055 Å^3
• 极化表面积: 61.44 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

• 溶解度: H2O: soluble22 mg/mL
• 外观: white to yellow powder

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): C17H17N3O2 · HCl · xH2O

详细说明

Sigma Aldrich - P4365

Biochem/physiol Actions
PJ-34 is a potent poly(ADP-ribose) polymerase (PARP) inhibitor.