4-{[(tert-butoxy)carbonyl](methyl)amino}benzoic acid

• ChemBase编号: 38801
• 分子式: C13H17NO4
• 平均质量: 251.27838
• 单一同位素质量: 251.11575803
• SMILES: c1cc(ccc1N(C)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: CN(c1ccc(cc1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14(4)10-7-5-9(6-8-10)11(15)16/h5-8H,1-4H3,(H,15,16)
• InChIKey: VRQKKKZQZSNRKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(tert-butoxy)carbonyl](methyl)amino}benzoic acid
• IUPAC传统名: 4-[(tert-butoxycarbonyl)(methyl)amino]benzoic acid
• 别名: 4-(N-Boc-甲基氨)苯甲酸; 4-[[(1,1-Dimethylethoxy)carbonyl]methylamino]benzoic Acid; 4-[(tert-Butoxycarbonyl)-(methyl)amino]benzoic Acid; 4-[N-(tert-Butoxycarbonyl)-N-methylamino]benzoic Acid; 4-N-Boc-N-methylaminobenzoic Acid; 4-(N-Boc-methylamino)benzoic acid; Boc-4-methylaminobenzoic acid

登记号

• CAS号: 263021-30-3
• MDL号: MFCD04972273
• PubChem SID: 161002108
• PubChem CID: 11172762

理论计算性质

• Acid pKa: 4.1028895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9948688
• LogD (pH = 7.4): -0.6912656
• Log P: 2.405856
• 摩尔折射率: 66.7223 cm^3
• 极化性: 25.623816 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

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)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95+%; 97%

详细说明

Toronto Research Chemicals - B601300

An intermediate for Methotrexate (M260675) derivatives as antitumor agents.

参考文献

• O'Brien, D., et al.: J. Med. Chem., 9, 573 (1966)
• Pinna, A., et al.: Life Sci., 77, 3259 (1966)
• Gillespie, R., et al.: Bioorg. Med. Chem. Lett., 18, 2920 (1966)