quinoline-8-carboxylic acid

• ChemBase ID: 10756
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: c1cc(c2c(c1)cccn2)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)
• InChIKey: QRDZFPUVLYEQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-8-carboxylic acid
• IUPAC Traditional name: 8-quinolinecarboxylic acid
• Synonyms: 8-Quinolinecarboxylic acid; Quinoline-8-carboxylic acid; Quinoline-8-carboxylic acid; 8-Carboxyquinoline; 8-Quinolinecarboxylic acid; 8-喹啉甲酸; 喹啉-8-羧酸

Database IDs

• CAS Number: 86-59-9
• EC Number: 000-000-0
• MDL Number: MFCD00047619
• Beilstein Number: 19176
• Merck Index: 148070
• PubChem SID: 24862841; 160974063
• PubChem CID: 66582

CALCULATED PROPERTIES

• Acid pKa: 3.7626371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.015744654
• LogD (pH = 7.4): -1.5188011
• Log P: 1.5261059
• Molar Refractivity: 47.2355 cm^3
• Polarizability: 19.273804 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-185 °C(lit.); 185-189°C; 185-189°C; 187°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• 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, Gloves

Product Information

• Purity: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C10H7NO2

DETAILS

Sigma Aldrich - 367796

Packaging
250 mg in glass bottle