quinoline-5-carboxylic acid

• ChemBase ID: 14507
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: c12c(cccc1C(=O)O)nccc2
• Canonical SMILES: OC(=O)c1cccc2c1cccn2
• InChI: InChI=1S/C10H7NO2/c12-10(13)8-3-1-5-9-7(8)4-2-6-11-9/h1-6H,(H,12,13)
• InChIKey: RAYMXZBXQCGRGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-5-carboxylic acid
• IUPAC Traditional name: 5-quinolinecarboxylic acid
• Synonyms: Quinoline-5-carboxylic acid; Quinoline-5-carboxylic acid; 喹啉-5-羧酸

Database IDs

• CAS Number: 27810-64-6; 7250-53-5
• EC Number: 000-000-0
• MDL Number: MFCD00047608
• Beilstein Number: 129178
• PubChem SID: 160977814
• PubChem CID: 232489

CALCULATED PROPERTIES

• Acid pKa: 3.6245418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11301193
• LogD (pH = 7.4): -1.5566361
• Log P: 1.5929253
• Molar Refractivity: 47.2355 cm^3
• Polarizability: 19.272955 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C
• Hydrophobicity(logP): 2.08

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• 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%; 97+%; 98%

DETAILS

MP Biomedicals - 05217866

MP Biomedicals Rare Chemical collection

InterBioScreen - BB_NC-2725

AMPULA