sodium 3-methylquinoxaline-2-carboxylate

• ChemBase ID: 295101
• Molecular Formular: C10H7N2NaO2
• Molecular Mass: 210.16455
• Monoisotopic Mass: 210.04052176
• SMILES: Cc1c(nc2ccccc2n1)C(=O)O[Na]
• Canonical SMILES: [Na]OC(=O)c1nc2ccccc2nc1C
• InChI: InChI=1S/C10H8N2O2.Na/c1-6-9(10(13)14)12-8-5-3-2-4-7(8)11-6;/h2-5H,1H3,(H,13,14);/q;+1/p-1
• InChIKey: MKTKKQJBTCKSPH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-methylquinoxaline-2-carboxylate
• IUPAC Traditional name: sodium 3-methylquinoxaline-2-carboxylate
• Synonyms: Sodium 3-methylquinoxaline-2-carboxylate; 3-Methylquinoxaline-2-carboxylic acid sodium salt

Database IDs

• PubChem SID: 180680632
• PubChem CID: 24229283

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6199882
• LogD (pH = 7.4): 1.6199999
• Log P: 1.62
• Molar Refractivity: 47.9985 cm^3
• Polarizability: 22.053232 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%