methyl 5-(thiophen-2-yl)pyridine-3-carboxylate

• ChemBase ID: 290800
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: O=C(OC)c1cncc(c2cccs2)c1
• Canonical SMILES: COC(=O)c1cncc(c1)c1cccs1
• InChI: InChI=1S/C11H9NO2S/c1-14-11(13)9-5-8(6-12-7-9)10-3-2-4-15-10/h2-7H,1H3
• InChIKey: RDFRFBDTMUDSRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(thiophen-2-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-(thiophen-2-yl)pyridine-3-carboxylate
• Synonyms: Methyl 5-(thiophen-2-yl)nicotinate

Database IDs

• CAS Number: 893735-01-8
• PubChem SID: 180676331
• PubChem CID: 23004854

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1829464
• LogD (pH = 7.4): 2.1834178
• Log P: 2.1834238
• Molar Refractivity: 57.9525 cm^3
• Polarizability: 23.4562 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%