methyl 4-formamidothiophene-3-carboxylate

• ChemBase ID: 81699
• Molecular Formular: C7H7NO3S
• Molecular Mass: 185.20038
• Monoisotopic Mass: 185.01466409
• SMILES: s1cc(c(c1)NC=O)C(=O)OC
• Canonical SMILES: O=CNc1cscc1C(=O)OC
• InChI: InChI=1S/C7H7NO3S/c1-11-7(10)5-2-12-3-6(5)8-4-9/h2-4H,1H3,(H,8,9)
• InChIKey: QCJXYJGFLBUIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-formamidothiophene-3-carboxylate
• IUPAC Traditional name: methyl 4-formamidothiophene-3-carboxylate
• Synonyms: Methyl 4-formylaminothiophene-3-carboxylate

Database IDs

• CAS Number: 53826-78-1
• MDL Number: MFCD00102647
• PubChem SID: 162068818
• PubChem CID: 2777637

CALCULATED PROPERTIES

• Acid pKa: 12.694546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5961764
• LogD (pH = 7.4): 1.5961742
• Log P: 1.5961764
• Molar Refractivity: 45.5616 cm^3
• Polarizability: 16.594923 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%