methyl 5-amino-4-cyanothiophene-2-carboxylate

• ChemBase ID: 273694
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: c1(c(sc(c1)C(=O)OC)N)C#N
• Canonical SMILES: COC(=O)c1sc(c(c1)C#N)N
• InChI: InChI=1S/C7H6N2O2S/c1-11-7(10)5-2-4(3-8)6(9)12-5/h2H,9H2,1H3
• InChIKey: DGPUEEBVMOWLDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-4-cyanothiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-amino-4-cyanothiophene-2-carboxylate
• Synonyms: methyl 5-amino-4-cyanothiophene-2-carboxylate

Database IDs

• MDL Number: MFCD18785539
• PubChem SID: 164329604
• PubChem CID: 52908340

CALCULATED PROPERTIES

• Acid pKa: 17.259478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0827703
• LogD (pH = 7.4): 1.0827703
• Log P: 1.0827703
• Molar Refractivity: 44.5551 cm^3
• Polarizability: 16.510246 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.853

Product Information

• Purity: 95%