2-[(6-methoxy-3-nitropyridin-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 84619
• Molecular Formular: C9H10N2O5S
• Molecular Mass: 258.2511
• Monoisotopic Mass: 258.03104243
• SMILES: [N+](=O)(c1ccc(nc1SC(C(=O)O)C)OC)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1SC(C(=O)O)C)OC
• InChI: InChI=1S/C9H10N2O5S/c1-5(9(12)13)17-8-6(11(14)15)3-4-7(10-8)16-2/h3-5H,1-2H3,(H,12,13)
• InChIKey: LFZCKGHKKKCAMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methoxy-3-nitropyridin-2-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[(6-methoxy-3-nitropyridin-2-yl)sulfanyl]propanoic acid
• Synonyms: 2-[(6-Methoxy-3-nitropyridin-2-yl)thio]propanoic acid

Database IDs

• CAS Number: 175205-01-3
• MDL Number: MFCD00205155
• PubChem SID: 162071735
• PubChem CID: 2782288

CALCULATED PROPERTIES

• Acid pKa: 2.6710322
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6604095
• LogD (pH = 7.4): -1.4124527
• Log P: 2.0904322
• Molar Refractivity: 61.801 cm^3
• Polarizability: 23.122244 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true