propyl 2-aminothiophene-3-carboxylate

• ChemBase ID: 57473
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: c1cc(c(s1)N)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1ccsc1N
• InChI: InChI=1S/C8H11NO2S/c1-2-4-11-8(10)6-3-5-12-7(6)9/h3,5H,2,4,9H2,1H3
• InChIKey: JGOBCSPWYIXHRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-aminothiophene-3-carboxylate
• IUPAC Traditional name: propyl 2-aminothiophene-3-carboxylate
• Synonyms: Propyl 2-aminothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03422704
• PubChem SID: 162062236
• PubChem CID: 19618122

CALCULATED PROPERTIES

• Acid pKa: 17.751827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6235652
• LogD (pH = 7.4): 2.6235652
• Log P: 2.6235652
• Molar Refractivity: 48.322 cm^3
• Polarizability: 18.28084 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false