thieno[2,3-b]pyrazine-6-carboxylic acid

• ChemBase ID: 91224
• Molecular Formular: C7H4N2O2S
• Molecular Mass: 180.18386
• Monoisotopic Mass: 179.99934838
• SMILES: s1c(cc2c1nccn2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(s1)nccn2
• InChI: InChI=1S/C7H4N2O2S/c10-7(11)5-3-4-6(12-5)9-2-1-8-4/h1-3H,(H,10,11)
• InChIKey: MEHCDDSVVYRWJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thieno[2,3-b]pyrazine-6-carboxylic acid
• IUPAC Traditional name: thieno[2,3-b]pyrazine-6-carboxylic acid
• Synonyms: Thieno[2,3-b]pyrazine-6-carboxylic acid 90%; thieno[2,3-b]pyrazine-6-carboxylic acid

Database IDs

• CAS Number: 59944-79-5
• MDL Number: MFCD07371382
• PubChem SID: 162077928
• PubChem CID: 7164578

CALCULATED PROPERTIES

• Acid pKa: 3.3034618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2224042
• LogD (pH = 7.4): -2.468126
• Log P: 0.9572605
• Molar Refractivity: 41.7052 cm^3
• Polarizability: 16.490555 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 90%