methyl 2-(thiomorpholin-4-yl)pyridine-4-carboxylate

• ChemBase ID: 90564
• Molecular Formular: C11H14N2O2S
• Molecular Mass: 238.30606
• Monoisotopic Mass: 238.0775987
• SMILES: n1c(cc(cc1)C(=O)OC)N1CCSCC1
• Canonical SMILES: COC(=O)c1ccnc(c1)N1CCSCC1
• InChI: InChI=1S/C11H14N2O2S/c1-15-11(14)9-2-3-12-10(8-9)13-4-6-16-7-5-13/h2-3,8H,4-7H2,1H3
• InChIKey: PKBDUKGWOJJNRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(thiomorpholin-4-yl)pyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-(thiomorpholin-4-yl)pyridine-4-carboxylate
• Synonyms: Methyl 2-(thiomorpholin-4-yl)pyridine-4-carboxylate; Methyl 2-(thiomorpholin-4-yl)isonicotinate 97%; methyl 2-thiomorpholin-4-ylisonicotinate

Database IDs

• CAS Number: 898289-26-4
• MDL Number: MFCD09064957
• PubChem SID: 162077361
• PubChem CID: 24229509

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7608248
• LogD (pH = 7.4): 1.8218697
• Log P: 1.8227105
• Molar Refractivity: 66.0286 cm^3
• Polarizability: 24.705742 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-41°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%