3-methylquinoxaline-5-carboxylic acid

• ChemBase ID: 73455
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1c(cnc2cccc(c12)C(=O)O)C
• Canonical SMILES: Cc1cnc2c(n1)c(ccc2)C(=O)O
• InChI: InChI=1S/C10H8N2O2/c1-6-5-11-8-4-2-3-7(10(13)14)9(8)12-6/h2-5H,1H3,(H,13,14)
• InChIKey: KLUVEPWBUKWVHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylquinoxaline-5-carboxylic acid
• IUPAC Traditional name: 3-methylquinoxaline-5-carboxylic acid
• Synonyms: 3-Methylquinoxaline-5-carboxylic acid

Database IDs

• MDL Number: MFCD06245384
• PubChem SID: 162038375
• PubChem CID: 2771685

CALCULATED PROPERTIES

• Acid pKa: 3.0107303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5322442
• LogD (pH = 7.4): -2.404075
• Log P: 1.0880314
• Molar Refractivity: 49.2981 cm^3
• Polarizability: 20.146969 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant