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

• ChemBase ID: 26288
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: c1(c(sc(c1CC)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1CC)C
• InChI: InChI=1S/C9H13NO2S/c1-4-6-5(2)13-8(10)7(6)9(11)12-3/h4,10H2,1-3H3
• InChIKey: ODDNCALHGKYZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4815-25-2
• MDL Number: MFCD00781744
• PubChem SID: 160989595
• PubChem CID: 597615

CALCULATED PROPERTIES

• Acid pKa: 18.7359
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3480856
• LogD (pH = 7.4): 3.3480856
• Log P: 3.3480856
• Molar Refractivity: 53.7479 cm^3
• Polarizability: 19.952904 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