methyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate

• ChemBase ID: 278714
• Molecular Formular: C8H7N3O2S
• Molecular Mass: 209.22508
• Monoisotopic Mass: 209.02589748
• SMILES: c1(c(c2c(s1)nccn2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)nccn2
• InChI: InChI=1S/C8H7N3O2S/c1-13-8(12)6-4(9)5-7(14-6)11-3-2-10-5/h2-3H,9H2,1H3
• InChIKey: PSFBMJMQOVCYFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate
• IUPAC Traditional name: methyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate
• Synonyms: methyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate

Database IDs

• MDL Number: MFCD00204059
• PubChem SID: 164334624
• PubChem CID: 2759783

CALCULATED PROPERTIES

• Acid pKa: 17.682737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1242285
• LogD (pH = 7.4): 1.1242286
• Log P: 1.1242286
• Molar Refractivity: 51.1747 cm^3
• Polarizability: 19.69987 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.546

Product Information

• Purity: 95%