3-chloroquinoxaline-2-carboxylic acid

• ChemBase ID: 69297
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: n1c(c(nc2ccccc12)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nc2ccccc2nc1Cl
• InChI: InChI=1S/C9H5ClN2O2/c10-8-7(9(13)14)11-5-3-1-2-4-6(5)12-8/h1-4H,(H,13,14)
• InChIKey: LLFXNFDLKGPZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloroquinoxaline-2-carboxylic acid
• IUPAC Traditional name: 3-chloroquinoxaline-2-carboxylic acid
• Synonyms: 3-Chloroquinoxaline-2-carboxylic acid

Database IDs

• CAS Number: 20254-76-6
• MDL Number: MFCD09864191
• PubChem SID: 162035024
• PubChem CID: 13984472

CALCULATED PROPERTIES

• Acid pKa: 3.1774232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1404057
• LogD (pH = 7.4): -1.2841356
• Log P: 2.1667335
• Molar Refractivity: 50.2007 cm^3
• Polarizability: 20.37714 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95+%; 98%