quinoline-4-carboxylic acid

• ChemBase ID: 55937
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: c1(C(=O)O)c2c(ncc1)cccc2
• Canonical SMILES: OC(=O)c1ccnc2c1cccc2
• InChI: InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)
• InChIKey: VQMSRUREDGBWKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-4-carboxylic acid
• IUPAC Traditional name: quinoline-4-carboxylic acid
• Synonyms: Quinoline-4-carboxylic acid; 4-Quinolinecarboxylic acid; 4-Quinolinecarboxylic acid; Cinchoninic acid; Quinoline-4-carboxylic acid; 喹啉-4-羧酸; 喹啉-4-甲酸

Database IDs

• CAS Number: 486-74-8
• EC Number: 207-640-1
• MDL Number: MFCD00006782
• Beilstein Number: 5224
• PubChem SID: 24850356; 162060700; 24853584
• PubChem CID: 10243

CALCULATED PROPERTIES

• Acid pKa: 3.6115139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1360688
• LogD (pH = 7.4): -1.5647172
• Log P: 1.6291624
• Molar Refractivity: 47.2355 cm^3
• Polarizability: 19.275501 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253-255°C; 253-257°C; 254-255 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: GD3850000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: ≥97.0% (T); 97%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C10H7NO2

DETAILS

Sigma Aldrich - 174823

Packaging
1 g in glass bottle