methyl 2-(methylamino)thiophene-3-carboxylate

• ChemBase ID: 292474
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: CNc1c(ccs1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccsc1NC
• InChI: InChI=1S/C7H9NO2S/c1-8-6-5(3-4-11-6)7(9)10-2/h3-4,8H,1-2H3
• InChIKey: AHTACHUXILGQLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(methylamino)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(methylamino)thiophene-3-carboxylate
• Synonyms: Methyl 2-(methylamino)thiophene-3-carboxylate

Database IDs

• CAS Number: 946197-90-6
• PubChem SID: 180678005
• PubChem CID: 70701047

CALCULATED PROPERTIES

• Acid pKa: 17.864925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0459387
• LogD (pH = 7.4): 2.0459387
• Log P: 2.0459387
• Molar Refractivity: 44.5428 cm^3
• Polarizability: 16.454287 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%