methyl 3-phenylthiophene-2-carboxylate

• ChemBase ID: 176663
• Molecular Formular: C12H10O2S
• Molecular Mass: 218.2716
• Monoisotopic Mass: 218.04015056
• SMILES: c1cc(c(s1)C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)c1sccc1c1ccccc1
• InChI: InChI=1S/C12H10O2S/c1-14-12(13)11-10(7-8-15-11)9-5-3-2-4-6-9/h2-8H,1H3
• InChIKey: TUSSOROTMWPECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-phenylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-phenylthiophene-2-carboxylate
• Synonyms: 3-Phenyl-2-thiophenecarboxylic Acid Methyl Ester; Methyl 3-Phenylthiophene-2-carboxylate; 3-Phenylthiophene-2-carboxylic Acid Methyl Ester

Database IDs

• CAS Number: 21676-89-1
• PubChem SID: 164232573
• PubChem CID: 17391877

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5368295
• LogD (pH = 7.4): 3.5368295
• Log P: 3.5368295
• Molar Refractivity: 60.1094 cm^3
• Polarizability: 24.372675 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - P337035

An intermediate in the preparation of PARP inhibitors.