2-[(3-nitropyridin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 88048
• Molecular Formular: C7H6N2O4S
• Molecular Mass: 214.19854
• Monoisotopic Mass: 214.00482768
• SMILES: n1c(c(ccc1)[N+](=O)[O-])SCC(=O)O
• Canonical SMILES: OC(=O)CSc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O4S/c10-6(11)4-14-7-5(9(12)13)2-1-3-8-7/h1-3H,4H2,(H,10,11)
• InChIKey: WBPUHBNGHSAAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-nitropyridin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(3-nitropyridin-2-yl)sulfanyl]acetic acid
• Synonyms: 2-(3-Nitro-2-pyridylthio)acetic acid

Database IDs

• MDL Number: MFCD00174245
• PubChem SID: 162075088
• PubChem CID: 265630

CALCULATED PROPERTIES

• Acid pKa: 2.541006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7732021
• LogD (pH = 7.4): -2.4248328
• Log P: 1.0848817
• Molar Refractivity: 50.5304 cm^3
• Polarizability: 18.743507 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant