1-(4-aminophenyl)-N-methylmethanesulfonamide

• ChemBase编号: 84796
• 分子式: C8H12N2O2S
• 平均质量: 200.25808
• 单一同位素质量: 200.06194863
• SMILES: S(=O)(=O)(Cc1ccc(cc1)N)NC
• Canonical SMILES: CNS(=O)(=O)Cc1ccc(cc1)N
• InChI: InChI=1S/C8H12N2O2S/c1-10-13(11,12)6-7-2-4-8(9)5-3-7/h2-5,10H,6,9H2,1H3
• InChIKey: CIWNHTXCBHTWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminophenyl)-N-methylmethanesulfonamide
• IUPAC传统名: 1-(4-aminophenyl)-N-methylmethanesulfonamide
• 别名: 4-氨基-N-甲基苯甲磺酰胺; 4-氨基-N-甲基-α-甲苯磺酰胺; 4-氨基-N-甲基-alpha-甲苯磺胺; 4-Amino-N-methylβenzenemethanesulfonamide; 1-(4-Aminophenyl)-N-methylmethanesulfonamide; 4-(((Methylamino)sulfonyl)methyl)aniline; 4-Amino-N-methyl-α-toluenesulfonamide; (4-Aminophenyl)-N-methylmethanesulphonamide; 4-Amino-N-methylbenzenemethanesulfonamide; 4-Amino-N-methyl-α-toluenesulfonamide; 4-Amino-N-methylbenzenemethanesulfonamide; 4-Amino-N-methylbenzylsulfonamide; 4-Amino-N-methyl-alpha-toluenesulfonamide

登记号

• CAS号: 109903-35-7
• EC号: 000-000-0
• MDL号: MFCD00671697
• Beilstein号: 5865321
• PubChem SID: 24883513; 162071912
• PubChem CID: 2778131

理论计算性质

• Acid pKa: 11.459515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.28228763
• LogD (pH = 7.4): -0.26410788
• Log P: -0.26383707
• 摩尔折射率: 52.4004 cm^3
• 极化性: 20.478249 Å^3
• 极化表面积: 72.19 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

• 熔点: 140-142 °C(lit.); 140-142°C

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811; UN3077
• 德国WGK号: 3
• 联合国危险货物等级: 6.1; 9
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 22-43; 36/37/38-43-51/53
• 安全公开号: 24-26-37-57; 36/37
• TSCA收录: 否
• GHS危险品标识: GHS06; GHS07; GHS09
• GHS警示词: Danger
• GHS危险声明: H301-H317; H315-H319-H317-H335-H411-H401
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P301 + P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C8H12N2O2S

详细说明

Sigma Aldrich - 647179

包装
5, 25 g in glass bottle

Toronto Research Chemicals - A618100

4-Amino-N-methyl-α-toluenesulfonamide is an intermediate used in the synthesis of Sumatriptan (S810000).

参考文献

• Prasad, A., et al.: Eur. J. Med. Chem., 24, 199 (1989)
• Abdou, N., et al.: J. Pharm. Sci., 6, 25 (1989)
• Tasaka, A., et al.: Chem. Pharma. Bull., 41, 1035 (1989)
• Starting material for an efficient Fischer indole synthesis of the 5-HT_1D receptor agonist avitriptan: J. Org. Chem., 62, 9192 (1997).