3-hydroxyquinoxaline-2-carboxylic acid

• ChemBase ID: 145901
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: c1ccc2c(c1)nc(c(n2)O)C(=O)O
• Canonical SMILES: OC(=O)c1nc2ccccc2nc1O
• InChI: InChI=1S/C9H6N2O3/c12-8-7(9(13)14)10-5-3-1-2-4-6(5)11-8/h1-4H,(H,11,12)(H,13,14)
• InChIKey: NMOWGWOAPRKWIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxyquinoxaline-2-carboxylic acid
• IUPAC Traditional name: 3-hydroxyquinoxaline-2-carboxylic acid
• Synonyms: 3-Hydroxy-2-quinoxalinecarboxylic acid; 3-hydroxy-2-quinoxalinecarboxylic acid; 3-羟基-2-喹喔啉羧酸

Database IDs

• CAS Number: 1204-75-7
• EC Number: 214-877-4
• MDL Number: MFCD00006726
• PubChem SID: 162240101; 24846662
• PubChem CID: 71001

CALCULATED PROPERTIES

• Acid pKa: 3.1824322
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.112647876
• LogD (pH = 7.4): -1.1818578
• Log P: 2.2834039
• Molar Refractivity: 46.629 cm^3
• Polarizability: 19.01666 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267-268 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H6N2O3

DETAILS

Sigma Aldrich - 108340

Packaging
5 g in glass bottle