tert-butyl N-[(4-aminophenyl)methyl]carbamate

• ChemBase编号: 42986
• 分子式: C12H18N2O2
• 平均质量: 222.28352
• 单一同位素质量: 222.13682783
• SMILES: C(=O)(NCc1ccc(N)cc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(cc1)N
• InChI: InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9/h4-7H,8,13H2,1-3H3,(H,14,15)
• InChIKey: UXWQXBSQQHAGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(4-aminophenyl)methyl]carbamate
• IUPAC传统名: tert-butyl N-[(4-aminophenyl)methyl]carbamate
• 别名: 4-[(N-Boc)氨甲基]苯胺; [(4-Aminophenyl)methyl]carbamic Acid 1,1-Dimethylethyl Ester; (4-Aminobenzyl)carbamic Acid Tert-butyl Ester; tert-Butyl N-(4-Aminobenzyl)carbamate; 4-[(N-tert-Butoxycarbonylamino)methyl]aniline; 4-[(N-tert-Butyloxycarbonyl)amino]benzylamine; tert-Butyl 4-aminobenzylcarbamate; 4-(N-Boc-aminomethyl)aniline; 4-[(N-Boc)aminomethyl]aniline; tert-Butyl N-(4-aminobenzyl)carbamate

登记号

• CAS号: 110661-91-1; 94838-55-8
• MDL号: MFCD03001716
• PubChem SID: 162047749; 24874499
• PubChem CID: 2756041

理论计算性质

• Acid pKa: 14.8654995
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7437308
• LogD (pH = 7.4): 1.7619483
• Log P: 1.7621857
• 摩尔折射率: 64.1048 cm^3
• 极化性: 24.414759 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

• 熔点: 75-78 °C(lit.)

安全信息

• 保存注意事项: IRRITANT
• 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
• TSCA收录: false
• 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: >95%; 95+%; 97%
• 线性分子式: H2NC6H4CH2NHCO2C(CH3)3

详细说明

Sigma Aldrich - 525626

包装
1 g in glass bottle

Toronto Research Chemicals - B619800

An aniline derivative used in the preparation of various organic synthase inhibitors and other bio-active compounds.

参考文献

• Hah, J. et al.: J. Med. Chem., 46, 1661 (2003)
• Auvin, S. et al.: J. Bioorg. Med. Chem., 13, 209 (2003)