methyl 2-amino-5-ethylthiophene-3-carboxylate

• ChemBase ID: 26359
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: c1(c(sc(c1)CC)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(sc1N)CC
• InChI: InChI=1S/C8H11NO2S/c1-3-5-4-6(7(9)12-5)8(10)11-2/h4H,3,9H2,1-2H3
• InChIKey: YFGOHKLTZXZUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-ethylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-ethylthiophene-3-carboxylate
• Synonyms: Methyl 2-amino-5-ethylthiophene-3-carboxylate

Database IDs

• CAS Number: 19156-63-9
• MDL Number: MFCD01313985
• PubChem SID: 160989666
• PubChem CID: 737094

CALCULATED PROPERTIES

• Acid pKa: 18.564796
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.834664
• LogD (pH = 7.4): 2.834664
• Log P: 2.834664
• Molar Refractivity: 48.6297 cm^3
• Polarizability: 18.204569 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false