3-(thiophen-2-yl)quinoxaline-5-carboxylic acid

• ChemBase ID: 75704
• Molecular Formular: C13H8N2O2S
• Molecular Mass: 256.27982
• Monoisotopic Mass: 256.03064851
• SMILES: n1c(cnc2cccc(c12)C(=O)O)c1cccs1
• Canonical SMILES: OC(=O)c1cccc2c1nc(cn2)c1cccs1
• InChI: InChI=1S/C13H8N2O2S/c16-13(17)8-3-1-4-9-12(8)15-10(7-14-9)11-5-2-6-18-11/h1-7H,(H,16,17)
• InChIKey: HLNJVTZFMCXUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)quinoxaline-5-carboxylic acid
• IUPAC Traditional name: 3-(thiophen-2-yl)quinoxaline-5-carboxylic acid
• Synonyms: 3-(Thien-2-yl)quinoxaline-5-carboxylic acid

Database IDs

• CAS Number: 904818-54-8
• MDL Number: MFCD06660396
• PubChem SID: 162040622
• PubChem CID: 16740747

CALCULATED PROPERTIES

• Acid pKa: 2.8009505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.124971576
• LogD (pH = 7.4): -0.7272519
• Log P: 2.766885
• Molar Refractivity: 66.3607 cm^3
• Polarizability: 28.006966 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant