tert-butyl N-[2-(aminomethyl)phenyl]carbamate

• ChemBase编号: 12224
• 分子式: C12H18N2O2
• 平均质量: 222.28352
• 单一同位素质量: 222.13682783
• SMILES: c1ccc(c(c1)NC(=O)OC(C)(C)C)CN
• Canonical SMILES: NCc1ccccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-10-7-5-4-6-9(10)8-13/h4-7H,8,13H2,1-3H3,(H,14,15)
• InChIKey: BFFRNSYPZZUZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-(aminomethyl)phenyl]carbamate
• IUPAC传统名: tert-butyl N-[2-(aminomethyl)phenyl]carbamate
• 别名: (2-氨甲基-苯基)-氨基甲酸叔丁酯; 2-(Boc-氨基)苄胺; tert-Butyl 2-(aminomethyl)phenylcarbamate; 2-[(tert-Butoxycarbonyl)amino]benzylamine; tert-Butyl [2-(aminomethyl)phenyl]carbamate; 2-(Aminomethyl)aniline, 1-BOC protected; tert-Butyl N-(2-aminomethylphenyl)carbamate; (2-Aminomethyl-phenyl)-carbamic acid tert-butyl ester; 2-(Boc-amino)benzylamine; tert-Butyl N-(2-aMinoMethylphenyl)carbaMate

登记号

• CAS号: 849020-94-6
• MDL号: MFCD04037902
• PubChem SID: 160975531
• PubChem CID: 2760955

理论计算性质

• Acid pKa: 12.824364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.88120186
• LogD (pH = 7.4): 0.46633694
• Log P: 2.0099754
• 摩尔折射率: 64.8236 cm^3
• 极化性: 24.784431 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 238-242 °C
• 闪点: 159.8 °F; 71 °C; 71.7°C
• 密度: 1.054; 1.054 g/mL at 25 °C

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-43
• 安全公开号: 36/37
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H317
• GHS警示性声明: P280

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C12H18N2O2

详细说明

Sigma Aldrich - 709700

包装
1 g in glass bottle
Application
Reactant for:
• Two-step syntheses of fused quinoxaline-benzodiazepines and bis-benzodiazepines employing a double UDC (Ugi/Deprotect/Cyclize) strategy1
• Preparation of hydroquinazoline scaffolds via microwave-promoted Ugi reaction and cyclization2
• Preparation of pyrazinone inhibitors of mast cell tryptase3