5-nitro-1,10-phenanthroline hydrate

• ChemBase编号: 132573
• 分子式: C12H9N3O3
• 平均质量: 243.21816
• 单一同位素质量: 243.06439116
• SMILES: c1cc2cc(c3cccnc3c2nc1)[N+](=O)[O-].O
• Canonical SMILES: [O-][N+](=O)c1cc2cccnc2c2c1cccn2.O
• InChI: InChI=1S/C12H7N3O2.H2O/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12;/h1-7H;1H2
• InChIKey: VRPNJDXULGEJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-nitro-1,10-phenanthroline hydrate
• IUPAC传统名: 1,10-phenanthroline, 5-nitro- hydrate
• 别名: Nitroferroin; 5-Nitro-1,10-phenanthroline

登记号

• CAS号: 4199-88-6
• EC号: 224-097-6
• MDL号: MFCD00149311
• Beilstein号: 196245
• PubChem SID: 162226850; 24897678
• PubChem CID: 16219746

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.228372
• LogD (pH = 7.4): 2.2285373
• Log P: 2.2285392
• 摩尔折射率: 61.2253 cm^3
• 极化性: 25.447826 Å^3
• 极化表面积: 71.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: yellow to orange crystalline
• 熔点: 202-204 °C(lit.)

安全信息

• 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: 26-36
• 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

产品相关信息

• 纯度: ≥97%

详细说明

Sigma Aldrich - N8501

Biochem/physiol Actions
Platinum chelates of a variety of 5-substituted phenanthrolines, including this compound, were tested for cytotoxicity against L1210 murine leukemia cells. Though all tested compounds had very similar DNA-binding affinities, they exhibited a wide range of cytotoxicity.1