methyl 6-(4-methylbenzenesulfonamido)-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 41948
• Molecular Formular: C14H14N2O4S
• Molecular Mass: 306.33696
• Monoisotopic Mass: 306.06742794
• SMILES: S(=O)(=O)(/N=c/1\[nH]cc(C(=O)OC)cc1)c1ccc(cc1)C
• Canonical SMILES: COC(=O)c1cc/c(=N/S(=O)(=O)c2ccc(cc2)C)/[nH]c1
• InChI: InChI=1S/C14H14N2O4S/c1-10-3-6-12(7-4-10)21(18,19)16-13-8-5-11(9-15-13)14(17)20-2/h3-9H,1-2H3,(H,15,16)
• InChIKey: QHLDZCPKBKBYKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(4-methylbenzenesulfonamido)-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(4-methylbenzenesulfonamido)-1H-pyridine-3-carboxylate
• Synonyms: Methyl 6-{[(4-methylphenyl)sulfonyl]imino}-3(1H)-pyridinecarboxylate; Methyl 6-{[(4-methylphenyl)sulphonyl]imino}-1H-pyridine-3-carboxylate

Database IDs

• CAS Number: 209971-44-8
• MDL Number: MFCD06200981
• PubChem SID: 162046711
• PubChem CID: 2764195

CALCULATED PROPERTIES

• Acid pKa: 9.72746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6143019
• LogD (pH = 7.4): 1.612537
• Log P: 1.614396
• Molar Refractivity: 79.0278 cm^3
• Polarizability: 30.577225 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216 °C; 214-216°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%