methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate

• ChemBase ID: 26353
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: c1(c(sc(c1C)C(=O)OC)N)C#N
• Canonical SMILES: COC(=O)c1sc(c(c1C)C#N)N
• InChI: InChI=1S/C8H8N2O2S/c1-4-5(3-9)7(10)13-6(4)8(11)12-2/h10H2,1-2H3
• InChIKey: PDDIXJQTRLVRCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
• Synonyms: Methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate

Database IDs

• CAS Number: 61320-65-8
• MDL Number: MFCD00126940
• PubChem SID: 160989660
• PubChem CID: 596903

CALCULATED PROPERTIES

• Acid pKa: 17.355234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5961918
• LogD (pH = 7.4): 1.5961918
• Log P: 1.5961918
• Molar Refractivity: 49.5963 cm^3
• Polarizability: 18.250498 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false