7-aminothieno[2,3-b]pyrazine-6-carboxylic acid

• ChemBase ID: 74696
• Molecular Formular: C7H5N3O2S
• Molecular Mass: 195.1985
• Monoisotopic Mass: 195.01024742
• SMILES: s1c2nccnc2c(c1C(=O)O)N
• Canonical SMILES: OC(=O)c1sc2c(c1N)nccn2
• InChI: InChI=1S/C7H5N3O2S/c8-3-4-6(10-2-1-9-4)13-5(3)7(11)12/h1-2H,8H2,(H,11,12)
• InChIKey: UJUCBOIXAMPUQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-aminothieno[2,3-b]pyrazine-6-carboxylic acid
• IUPAC Traditional name: 7-aminothieno[2,3-b]pyrazine-6-carboxylic acid
• Synonyms: 7-Aminothieno[2,3-b]pyrazine-6-carboxylic acid

Database IDs

• CAS Number: 56881-31-3
• MDL Number: MFCD08271964
• PubChem SID: 162039615
• PubChem CID: 12225712

CALCULATED PROPERTIES

• Acid pKa: 4.026524
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.70569944
• LogD (pH = 7.4): -2.365325
• Log P: 0.7783345
• Molar Refractivity: 46.4056 cm^3
• Polarizability: 17.641434 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250°C

Product Information

• Purity: 90%