methyl 6-(thiophen-2-yl)pyridine-3-carboxylate

• ChemBase ID: 92198
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: s1c(ccc1)c1ccc(cn1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccs1
• InChI: InChI=1S/C11H9NO2S/c1-14-11(13)8-4-5-9(12-7-8)10-3-2-6-15-10/h2-7H,1H3
• InChIKey: SXGLIAOLXVLUCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(thiophen-2-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(thiophen-2-yl)pyridine-3-carboxylate
• Synonyms: methyl 6-thien-2-ylnicotinate; Methyl 6-thien-2-ylnicotinate 97%

Database IDs

• CAS Number: 179408-53-8
• MDL Number: MFCD08690297
• PubChem SID: 162078896
• PubChem CID: 17879034

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5692203
• LogD (pH = 7.4): 2.5692735
• Log P: 2.5692742
• Molar Refractivity: 57.5805 cm^3
• Polarizability: 23.46365 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-118°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%