quinoline-2-carboxylic acid

• ChemBase编号: 2166
• 分子式: C10H7NO2
• 平均质量: 173.16808
• 单一同位素质量: 173.04767847
• SMILES: n1c(ccc2ccccc12)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
• InChIKey: LOAUVZALPPNFOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: quinoline-2-carboxylic acid
• IUPAC传统名: quinaldic acid
• 别名: 2-喹啉羧酸; 喹哪啶酸; Quinaldic acid; 2-quinolinecarboxylic acid; Quinoline-2-carboxylic acid; 2-Quinolinecarboxylic acid; Quinaldic acid; Quinoline-2-carboxylic acid; Quinaldic Acid; 2-CARBONYLQUINOLINE; QUINALDINIC ACID

登记号

• CAS号: 93-10-7
• EC号: 202-218-3
• MDL号: MFCD00006752
• Beilstein号: 126322
• 默克索引号: 148046
• PubChem SID: 24849884; 24853508; 46506716; 160965620
• PubChem CID: 7124

理论计算性质

JChem

• Acid pKa: 1.0732359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32273546
• LogD (pH = 7.4): -1.1172556
• Log P: 1.0101197
• 摩尔折射率: 46.8635 cm^3
• 极化性: 19.2781 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

ALOGPS 2.1

• Log P: 1.44
• LOG S: -2.36
• 溶解度: 7.60e-01 g/l

分子性质

理化性质

• 溶解度: 14 mg/mL at 25 oC [BEILSTEIN]
• 熔点: 156-158 °C; 156-158 °C(lit.); 156-159°C; 156-159°C
• 沸点: 247-250°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• RTECS编号: UZ9100000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; R:34
• 安全公开号: 26-36; 26-37; S:26-27/28-36/37/39-46-64
• TSCA收录: false; 是
• 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, Faceshields, Gloves

产品相关信息

• 纯度: ≥99.0%; ≥99.0% (HPLC/T); 95%; 98%
• 燃烧残渣: ≤0.1%
• 痕量阳离子: Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• 品质说明: for gravimetric determination of Cd, Cu, Fe(II) (colorimetr.), Te, Zn
• Empirical Formula (Hill Notation): C10H7NO2

详细说明

MP Biomedicals - 05217448

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156479

(Quinoline-2-carboxylic acid)
Crystalline

DrugBank - DB02428

Drug information: experimental

DrugBank - DB08452

Drug information: experimental

Sigma Aldrich - 22560

Other Notes
用于测定许多金属（如碲）的试剂1

Sigma Aldrich - 160660

包装
2.5, 10 g in glass bottle