2-({[(2,6-dichloropyridin-3-yl)carbamoyl]methyl}sulfanyl)acetic acid

• ChemBase ID: 84450
• Molecular Formular: C9H8Cl2N2O3S
• Molecular Mass: 295.14242
• Monoisotopic Mass: 293.96326849
• SMILES: n1c(c(ccc1Cl)NC(=O)CSCC(=O)O)Cl
• Canonical SMILES: OC(=O)CSCC(=O)Nc1ccc(nc1Cl)Cl
• InChI: InChI=1S/C9H8Cl2N2O3S/c10-6-2-1-5(9(11)13-6)12-7(14)3-17-4-8(15)16/h1-2H,3-4H2,(H,12,14)(H,15,16)
• InChIKey: XOIOGMVTRLIMLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2,6-dichloropyridin-3-yl)carbamoyl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[(2,6-dichloropyridin-3-yl)carbamoyl]methyl}sulfanyl)acetic acid
• Synonyms: 2-({2-[(2,6-Dichloropyridin-3-yl)amino]-2-oxoethyl}thio)acetic acid

Database IDs

• MDL Number: MFCD00662316
• PubChem SID: 162071566
• PubChem CID: 2782101

CALCULATED PROPERTIES

• Acid pKa: 3.1833556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.87096155
• LogD (pH = 7.4): -2.0264008
• Log P: 1.4219515
• Molar Refractivity: 69.2087 cm^3
• Polarizability: 25.689117 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful