2-hydroxyquinoline-4-carboxylic acid

• ChemBase ID: 24672
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1(C(=O)O)c2c(nc(c1)O)cccc2
• Canonical SMILES: Oc1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)
• InChIKey: MFSHNFBQNVGXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyquinoline-4-carboxylic acid
• IUPAC Traditional name: cinchoninic acid, 2-hydroxy-
• Synonyms: 2-Hydroxy-quinoline-4-carboxylic acid; 1,2-Dihydro-2-oxoquinoline-4-carboxylic acid; 2-Hydroxycinchoninic acid; 2-Hydroxyquinoline-4-carboxylic acid; 2-Hydroxyquinoline-4-carboxylic acid; 2-羟基喹啉-4-羧酸

Database IDs

• CAS Number: 15733-89-8; 84906-81-0
• EC Number: 239-827-9
• MDL Number: MFCD00023942
• PubChem SID: 160987979; 24885243
• PubChem CID: 85076

CALCULATED PROPERTIES

• Acid pKa: 3.5383117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12443464
• LogD (pH = 7.4): -1.2842952
• Log P: 2.0793755
• Molar Refractivity: 49.5299 cm^3
• Polarizability: 19.87733 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C; 350 - 352°C
• Hydrophobicity(logP): 2.522

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H7NO3

DETAILS

InterBioScreen - BB_NC-0382

Tautomer

Sigma Aldrich - 674869

Packaging
10 g in glass bottle