quinoline-2-carboxylic acid

• ChemBase ID: 2166
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-2-carboxylic acid
• IUPAC Traditional name: quinaldic acid
• Synonyms: Quinaldic acid; 2-quinolinecarboxylic acid; Quinoline-2-carboxylic acid; 2-Quinolinecarboxylic acid; Quinaldic acid; Quinoline-2-carboxylic acid; Quinaldic Acid; 2-CARBONYLQUINOLINE; QUINALDINIC ACID; 2-喹啉羧酸; 喹哪啶酸

Database IDs

• CAS Number: 93-10-7
• EC Number: 202-218-3
• MDL Number: MFCD00006752
• Beilstein Number: 126322
• Merck Index: 148046
• PubChem SID: 46506716; 24849884; 24853508; 160965620
• PubChem CID: 7124

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0732359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32273546
• LogD (pH = 7.4): -1.1172556
• Log P: 1.0101197
• Molar Refractivity: 46.8635 cm^3
• Polarizability: 19.2781 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.44
• LOG S: -2.36
• Solubility (Water): 7.60e-01 g/l

PROPERTIES

Physical Property

• Solubility: 14 mg/mL at 25 oC [BEILSTEIN]
• Melting Point: 156-158 °C; 156-158 °C(lit.); 156-159°C; 156-159°C
• Boiling Point: 247-250°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: UZ9100000
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:34
• Safety Statements: 26-36; 26-37; S:26-27/28-36/37/39-46-64
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥99.0%; ≥99.0% (HPLC/T); 95%; 98%
• Ignition Residue: ≤0.1%
• Cation Traces: 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
• Quality: for gravimetric determination of Cd, Cu, Fe(II) (colorimetr.), Te, Zn
• Empirical Formula (Hill Notation): C10H7NO2

DETAILS

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
Reagent for the determination of many metals, e.g. tellur1

Sigma Aldrich - 160660

Packaging
2.5, 10 g in glass bottle