ethyl 3-amino-3-(thiophen-2-yl)propanoate

• ChemBase ID: 306454
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: C(C(=O)OCC)C(c1sccc1)N
• Canonical SMILES: CCOC(=O)CC(c1cccs1)N
• InChI: InChI=1S/C9H13NO2S/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5,7H,2,6,10H2,1H3
• InChIKey: XYBONARLWNRZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-3-(thiophen-2-yl)propanoate
• IUPAC Traditional name: ethyl 3-amino-3-(thiophen-2-yl)propanoate
• Synonyms: ethyl 3-amino-3-(2-thienyl)propanoate

Database IDs

• CAS Number: 93447-77-9
• MDL Number: MFCD02663319

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3068237
• LogD (pH = 7.4): 0.3474253
• Log P: 1.2893608
• Molar Refractivity: 51.3932 cm^3
• Polarizability: 20.496521 Å^3
• Polar Surface Area: 52.32 Å^2