pyridine-2-carboxylic acid

• ChemBase编号: 70264
• 分子式: C6H5NO2
• 平均质量: 123.1094
• 单一同位素质量: 123.03202841
• SMILES: c1(ccccn1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccn1
• InChI: InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
• InChIKey: SIOXPEMLGUPBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridine-2-carboxylic acid
• IUPAC传统名: picolinate; picolinic acid
• 别名: 皮考林酸; 2-吡啶甲酸; 吡啶-2-羧酸; 吡啶2-甲酸; 2-Picolinic acid; Pyridine-2-carboxylic acid; 2-pyridinecarboxylic acid; 2-Picolinic acid; α-Picolinic acid; Pyridine-2-carboxylic acid; 2-Pyridinecarboxylic Acid; 2-Carboxypyridine; 2-Pyridylcarboxylic Acid; NSC 171; PCL 016; o-Pyridinecarboxylic Acid; α-Pyridinecarboxylic Acid; Picolinic acid

登记号

• CAS号: 4930-98-7; 98-98-6
• EC号: 202-719-7
• MDL号: MFCD00006293
• Beilstein号: 109595
• 默克索引号: 147403
• PubChem SID: 24864454; 24898523; 24887354; 162035987
• PubChem CID: 1018
• CHEBI ID: 28747
• CHEMBL: 72628
• Chemspider ID: 993
• 维基百科标题: Picolinic_acid

理论计算性质

• Acid pKa: 0.99192774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.95603275
• LogD (pH = 7.4): -2.3328586
• Log P: -0.6724588
• 摩尔折射率: 30.7853 cm^3
• 极化性: 11.798748 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble0.1 g/mL, clear, colorless to almost colorless; H2O: soluble50 mg/mL, clear
• 外观: White to tan crystalline solid
• 熔点: 135-137 °C; 135-139°C; 136-138 °C; 136-140 °C; 139-142 °C(lit.); 139-142°C
• 闪点: 139°C(232°F)

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon; IRRITANT
• RTECS编号: TJ7344000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36; 22-36/37/38
• 安全公开号: 26-36; 26-36/37
• TSCA收录: false; 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H335; H302-H319
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (HPLC); ≥99%; ≥99.5% (HPLC); 95+%; 97%; 98%; 99%
• 级别: matrix substance for MALDI-MS; purum; ReagentPlus®
• 痕量阳离子: Ba: <5 mg/kg; Ca: <5 mg/kg; Cd: <5 mg/kg; Co: <5 mg/kg; Cr: <5 mg/kg; Cu: <5 mg/kg; K: <5 mg/kg; Mg: <5 mg/kg; Mn: <5 mg/kg; Na: <15 mg/kg; Ni: <5 mg/kg; Pb: <5 mg/kg; Zn: <5 mg/kg
• 适用分析物: oligonucleotides; proteins
• abs.: absorption/264 nm ≥3000 (mol. absorption)
• Empirical Formula (Hill Notation): C6H5NO2

详细说明

Sigma Aldrich - P42800

包装
100, 500 g in poly bottle
2 kg in poly bottle
5 g in glass bottle
Application
碱土金属螯合剂。1用于制备与吡啶甲酸配位的过渡金属配合物。2,3,4
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - P437220

Used in the preparation of 2-Aminodihydro[1,3]thiazines as BACE 2 inhibitors and their preparation and use in the treatment of diabetes.

参考文献

• Denny, W., et al.: J. Med. Chem., 33, 814 (1990)
• Maurya, M., et al.: J. Chem. Res., 446 (1990)
• Amino groups can be protected, by DCC coupling, as picolinamides, which can be cleaved with acidic Cu(OAc)₂: Synth. Commun., 383 (1972).
• Has been found to accelerate significantly oxidations with chromic acid: J. Am. Chem. Soc., 98, 1026 (1976).