ethyl 2-amino-5-propylthiophene-3-carboxylate

• ChemBase ID: 26364
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: c1(c(sc(c1)CCC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(sc1N)CCC
• InChI: InChI=1S/C10H15NO2S/c1-3-5-7-6-8(9(11)14-7)10(12)13-4-2/h6H,3-5,11H2,1-2H3
• InChIKey: LSUJHERAEYXQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-propylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-propylthiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-5-propylthiophene-3-carboxylate

Database IDs

• CAS Number: 76575-31-0
• MDL Number: MFCD01922211
• PubChem SID: 160989671
• PubChem CID: 3399457

CALCULATED PROPERTIES

• Acid pKa: 18.534744
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.636041
• LogD (pH = 7.4): 3.636041
• Log P: 3.636041
• Molar Refractivity: 57.9793 cm^3
• Polarizability: 21.864952 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false