10-amino-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase编号: 4749
• 分子式: C12H8N2O2
• 平均质量: 212.20412
• 单一同位素质量: 212.05857751
• SMILES: c1(=O)c2ccc(N)c3cccc(c(=O)[nH]1)c23
• Canonical SMILES: Nc1ccc2c3c1cccc3c(=O)[nH]c2=O
• InChI: InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)
• InChIKey: SSMIFVHARFVINF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-amino-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 10-amino-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC传统名: 4-amino-1,8-naphthalimide
• 别名: 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE; 6-amino-1H-benzo[de]isoquinoline-1,3(2H)-dione; 4-Amino-1,8-naphthalimide; PARP Inhibitor; 4-AMINO-1,8-NAPHTHALIMIDE; 4-AMINO-1,8 NAPHTHALIMIDE

登记号

• CAS号: 1742-95-6
• EC号: 217-110-1
• MDL号: MFCD00006921
• PubChem SID: 99443567; 24277696; 160968181
• PubChem CID: 1720

理论计算性质

JChem

• Acid pKa: 9.011707
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.85323286
• LogD (pH = 7.4): 0.84357756
• Log P: 0.85397387
• 摩尔折射率: 60.4654 cm^3
• 极化性: 22.769629 Å^3
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.19
• LOG S: -2.73
• 溶解度: 3.97e-01 g/l

分子性质

理化性质

• 密度: 1.105 g/mL at 25 °C(lit.)

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: DE4081000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95%; ≥96%

详细说明

MP Biomedicals - 02199119

Purity:≥95%
Inhibitor of PARP.

MP Biomedicals - 02196027

Purity: >96%
Reduces ischemia-reperfusion injury in the heart and skeletal muscles.

DrugBank - DB07096

Drug information: experimental

Sigma Aldrich - A0966

Biochem/physiol Actions
4-Amino-1,8-naphthalimide sensitizes cells to radiation-induced cell damage and enhances the cytotoxicity of 1-methyl-3-nitro-1-nitrosoguanidine.