quinoline-6-carboxylic acid

• ChemBase ID: 12639
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: c1(ccc2c(c1)cccn2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C10H7NO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,(H,12,13)
• InChIKey: VXGYRCVTBHVXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-6-carboxylic acid
• IUPAC Traditional name: 6-quinolinecarboxylic acid
• Synonyms: Quinoline-6-carboxylic acid 98%; Quinoline-6-carboxylic acid; Quinoline-6-carboxylic acid; 6-Quinolinecarboxylic acid; 喹啉-6-羧酸

Database IDs

• CAS Number: 10349-57-2
• EC Number: 233-761-4
• MDL Number: MFCD00047613
• PubChem SID: 160975946
• PubChem CID: 82571

CALCULATED PROPERTIES

• Acid pKa: 2.809752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.01340883
• LogD (pH = 7.4): -1.4944446
• Log P: 0.7475739
• Molar Refractivity: 47.2355 cm^3
• Polarizability: 19.268656 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291 - 293°C; 293-296°C; 294-296°C
• Hydrophobicity(logP): 2.08

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%

DETAILS

MP Biomedicals - 05217442

MP Biomedicals Rare Chemical collection