ethyl 3-hydroxy-5-phenylthiophene-2-carboxylate

• ChemBase ID: 252675
• Molecular Formular: C13H12O3S
• Molecular Mass: 248.29758
• Monoisotopic Mass: 248.05071524
• SMILES: c1(sc(cc1O)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1O)c1ccccc1
• InChI: InChI=1S/C13H12O3S/c1-2-16-13(15)12-10(14)8-11(17-12)9-6-4-3-5-7-9/h3-8,14H,2H2,1H3
• InChIKey: UYGIKZWNROPVTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxy-5-phenylthiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-hydroxy-5-phenylthiophene-2-carboxylate
• Synonyms: ethyl 3-hydroxy-5-phenylthiophene-2-carboxylate

Database IDs

• CAS Number: 2158-86-3
• MDL Number: MFCD08444484
• PubChem SID: 164308585
• PubChem CID: 54692897

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.194124
• Log P: 4.2367783
• Molar Refractivity: 66.623 cm^3
• Polarizability: 26.81246 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.366378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.236212

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.81

Product Information

• Purity: 95%