ethyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate

• ChemBase ID: 26402
• Molecular Formular: C15H17NO4S
• Molecular Mass: 307.36478
• Monoisotopic Mass: 307.08782903
• SMILES: c1(c(csc1N)c1cc(c(cc1)OC)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C15H17NO4S/c1-4-20-15(17)13-10(8-21-14(13)16)9-5-6-11(18-2)12(7-9)19-3/h5-8H,4,16H2,1-3H3
• InChIKey: OZWGHIQPWZHYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate; 2-Amino-4-(3,4-dimethoxy-phenyl)-thiophene-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 15854-12-3
• MDL Number: MFCD00499458
• PubChem SID: 160989709
• PubChem CID: 718648

CALCULATED PROPERTIES

• Acid pKa: 17.595419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4329255
• LogD (pH = 7.4): 3.4329255
• Log P: 3.4329255
• Molar Refractivity: 81.8606 cm^3
• Polarizability: 32.37986 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 3.947

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%