16-methylpentacyclo[11.6.1.02,11.05,10.017,20]icosa-1,3,5,7,9,11,13,15,17(20)-nonaene

• ChemBase编号: 104329
• 分子式: C21H16
• 平均质量: 268.35174
• 单一同位素质量: 268.12520051
• SMILES: Cc1c2CCc3c4ccc5ccccc5c4cc(cc1)c23
• Canonical SMILES: Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1
• InChI: InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3
• InChIKey: PPQNQXQZIWHJRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16-methylpentacyclo[11.6.1.0^2,^1^1.0^5,^1^0.0^1^7,^2^0]icosa-1,3,5,7,9,11,13,15,17(20)-nonaene; 16-methylpentacyclo[11.6.1.0^{2,11}.0^{5,10}.0^{17,20}]icosa-1,3,5,7,9,11,13,15,17(20)-nonaene
• IUPAC传统名: methylcholanthrene
• 别名: 3-甲基胆蒽; 3-甲基胆蒽 溶液; 3-Methylcholanthrene; 3-Methylcholanthrene solution; 3-Methylcholanthrene; 20-METHYLCHOLANTHRENE; 3-methyl-1,2-dihydrocyclopenta[ij]tetraphene; 3-METHYLCHOLANTHRENE; 3-MC; 1,2-Dihydro-3-methyl-benz[j]aceanthrylene; 20-Methylcholanthrene

登记号

• CAS号: 56-49-5
• EC号: 200-276-4; 200-835-2
• MDL号: MFCD00003704
• Beilstein号: 1913890
• PubChem SID: 162092471; 24867823; 24852812; 24870167
• PubChem CID: 1674

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 6.018214
• LogD (pH = 7.4): 6.018214
• Log P: 6.018214
• 摩尔折射率: 88.73 cm^3
• 极化性: 37.93682 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Benzene; Ether; Toluene
• 外观: Yellow Solid
• 熔点: 166-169°C; 170-173°C; 178-180 °C(lit.); 179-180
• 沸点: 280 °C/80 mmHg(lit.); 280 deg. C at 80 mm Hg; 280°C/80 mmHg; 280-282°C/80mm
• 闪点: 23 °F; -5 °C
• 密度: 1.28 g/ml
• 蒸汽压: 3.8 x 10-6 mm Hg (estimated)

安全信息

• 保存条件: -20°C Freezer; Room Temperature (15-30°C)
• RTECS编号: FZ3675000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1648; 2811
• 德国WGK号: 2; 3
• 联合国危险货物等级: 3; 6.1
• 联合国危险货物包装类别(PG): 2; III
• 澳大利亚Hazchem: 2X
• 危险公开号: 11-20/21/22-36; 45; 45-53; R:25-40; R:45
• 安全公开号: 16-36/37; 53-36/37/39-45; S:46-36/37/39; S:53-36/37/39-45
• 欧盟危险货物分类: T2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 154
• GHS危险品标识: GHS02; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H225-H302-H312-H319-H332; H350-H413
• GHS警示性声明: P201-P308 + P313; P210-P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1648 3/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: 98%
• 浓度: 100 ng/μL in acetonitrile
• 级别: analytical standard; analytical standard, for environmental analysis
• 包装: ampule of 50 mg
• Empirical Formula (Hill Notation): C21H16

详细说明

MP Biomedicals - 02199873

Purity: ≥98%
Carcinogen used to induce transformation of cultured cells; used to induce fibrosarcomas and skin carcinomas in laboratory animals.

MP Biomedicals - 02155498

(3-Methylcholanthrene) Yellow crystals. POSSIBLE CARCINOGEN!

Sigma Aldrich - 213942

Biochem/physiol Actions
Carcinogen used to induce transformation of cultured cells; used to induce fibrosarcomas and skin carcinomas in laboratory animals.
包装
100, 250 mg in glass bottle

Toronto Research Chemicals - M294460

A carcinogen.

参考文献

• Crowe, N.Y., et al., A critical role for natural killer T cells in immunosurveillance of methylcholanthrene-induced sarcomas. J. Exp. Med. 196, 119-127, (2002)
• Hirai, K., et al., Clonal evolution and progression of 20-methylcholanthrene-induced squamous cell carcinoma of mouse epidermis as revealed by DNA instability and other malignancy markers. Eur. J. Histochem. 45, 319-332, (2001)