2-[(carbamoylmethyl)sulfanyl]pyridine-3-carboxylic acid

• ChemBase ID: 250736
• Molecular Formular: C8H8N2O3S
• Molecular Mass: 212.22572
• Monoisotopic Mass: 212.02556313
• SMILES: c1(c(SCC(=O)N)nccc1)C(=O)O
• Canonical SMILES: NC(=O)CSc1ncccc1C(=O)O
• InChI: InChI=1S/C8H8N2O3S/c9-6(11)4-14-7-5(8(12)13)2-1-3-10-7/h1-3H,4H2,(H2,9,11)(H,12,13)
• InChIKey: JMVBSYGMHJYCPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carbamoylmethyl)sulfanyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(carbamoylmethyl)sulfanyl]pyridine-3-carboxylic acid
• Synonyms: 2-[(2-amino-2-oxoethyl)thio]nicotinic acid

Database IDs

• MDL Number: MFCD03168919
• PubChem SID: 164306646
• PubChem CID: 7131440

CALCULATED PROPERTIES

• Acid pKa: 3.6913488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8495114
• LogD (pH = 7.4): -3.328381
• Log P: -0.14613186
• Molar Refractivity: 52.2841 cm^3
• Polarizability: 19.812088 Å^3
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): -0.465

Product Information

• Purity: 95%