6-(1,1-dioxo-1λ6,4-thiomorpholine-4-carbonyl)pyridine-2-carboxylic acid

• ChemBase ID: 242351
• Molecular Formular: C11H12N2O5S
• Molecular Mass: 284.28838
• Monoisotopic Mass: 284.04669249
• SMILES: S1(=O)(=O)CCN(C(=O)c2nc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(n1)C(=O)O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C11H12N2O5S/c14-10(13-4-6-19(17,18)7-5-13)8-2-1-3-9(12-8)11(15)16/h1-3H,4-7H2,(H,15,16)
• InChIKey: FEALAHKKLPRQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,1-dioxo-1λ^6,4-thiomorpholine-4-carbonyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(1,1-dioxo-1λ^6,4-thiomorpholine-4-carbonyl)pyridine-2-carboxylic acid
• Synonyms: 6-(1,1-dioxo-1$l^{6},4-thiomorpholine-4-carbonyl)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD12483952
• PubChem SID: 164298261
• PubChem CID: 43581942

CALCULATED PROPERTIES

• Acid pKa: 3.587855
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.766935
• LogD (pH = 7.4): -4.205108
• Log P: -0.8567938
• Molar Refractivity: 64.8869 cm^3
• Polarizability: 25.627306 Å^3
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): -1.039

Product Information

• Purity: 95%