4-[(3-carbamoylpyridin-2-yl)sulfanyl]benzoic acid

• ChemBase ID: 260444
• Molecular Formular: C13H10N2O3S
• Molecular Mass: 274.2951
• Monoisotopic Mass: 274.04121319
• SMILES: c1(c(C(=O)N)cccn1)Sc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)Sc1ncccc1C(=O)N
• InChI: InChI=1S/C13H10N2O3S/c14-11(16)10-2-1-7-15-12(10)19-9-5-3-8(4-6-9)13(17)18/h1-7H,(H2,14,16)(H,17,18)
• InChIKey: YCDZAGKSVJPOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-carbamoylpyridin-2-yl)sulfanyl]benzoic acid
• IUPAC Traditional name: 4-[(3-carbamoylpyridin-2-yl)sulfanyl]benzoic acid
• Synonyms: 4-[(3-carbamoylpyridin-2-yl)sulfanyl]benzoic acid

Database IDs

• MDL Number: MFCD09939375
• PubChem SID: 164316354
• PubChem CID: 24700376

CALCULATED PROPERTIES

• Acid pKa: 3.99275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.52847403
• LogD (pH = 7.4): -1.1174077
• Log P: 2.0470035
• Molar Refractivity: 73.2333 cm^3
• Polarizability: 27.267916 Å^3
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 1.761

Product Information

• Purity: 95%