methyl 6-aminopyridine-3-carboxylate

• ChemBase编号: 40268
• 分子式: C7H8N2O2
• 平均质量: 152.15062
• 单一同位素质量: 152.05857751
• SMILES: c1(C(=O)OC)cnc(cc1)N
• Canonical SMILES: COC(=O)c1ccc(nc1)N
• InChI: InChI=1S/C7H8N2O2/c1-11-7(10)5-2-3-6(8)9-4-5/h2-4H,1H3,(H2,8,9)
• InChIKey: JACPDLJUQLKABC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-aminopyridine-3-carboxylate
• IUPAC传统名: methyl 6-aminopyridine-3-carboxylate
• 别名: 2-氨基-5-吡啶羧酸甲酯; 6-氨基烟酸甲酯; Methyl 6-aminonicotinate; Methyl 6-aminonicotinate; 6-Aminopyridine-3-carboxylic Acid Methyl Ester; Methyl 2-Aminopyridine-5-carboxylate; Methyl 6-Aminopyridine-3-carboxylate; Methyl 6-aminopyridine-3-carboxylate; 2-Amino-5-(methoxycarbonyl)pyridine; Methyl 6-aminonicotinate 97%; 6-Aminonicotinic acid methyl ester; Methyl 6-aminonicotinate; Methyl 2-amino-5-pyridinecarboxylate; Methyl 6-aminopyridine-3-carboxylate

登记号

• CAS号: 36052-24-1
• MDL号: MFCD00797844
• PubChem SID: 162045031; 24883603
• PubChem CID: 737487

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4299758
• LogD (pH = 7.4): 0.52324253
• Log P: 0.5245819
• 摩尔折射率: 40.9403 cm^3
• 极化性: 15.024121 Å^3
• 极化表面积: 65.21 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

• 溶解度: DMSO; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 154-156°C; 154-156°C; 158 - 160 °C; 158-160°C; 158-162 °C(lit.); 159-161°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant/Store under Argon
• 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; 26-37
• TSCA收录: false; 否
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: >95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H8N2O2

详细说明

Sigma Aldrich - 648736

包装
1, 5 g in glass bottle

Toronto Research Chemicals - M286855

Used in ointments for treatment of psoriasis.

参考文献

• Wetterau, J., et al.: Biochim. Biophys Acta, 1345, 136 (1997)
• Sorbera, L., et al.: Drugs Future, 25, 1138 (1997)
• Robl, J., et al.: J. Med. Chem., 44, 851 (1997)
• Theuns, J., et al.: Neurolog. Aging, 25, S85 (1997)