2-[(carboxymethyl)sulfanyl]pyridin-1-ium-1-olate

• ChemBase ID: 232080
• Molecular Formular: C7H7NO3S
• Molecular Mass: 185.20038
• Monoisotopic Mass: 185.01466409
• SMILES: [n+]1(c(SCC(=O)O)cccc1)[O-]
• Canonical SMILES: OC(=O)CSc1cccc[n+]1[O-]
• InChI: InChI=1S/C7H7NO3S/c9-7(10)5-12-6-3-1-2-4-8(6)11/h1-4H,5H2,(H,9,10)
• InChIKey: OWRBTFBDKKDWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carboxymethyl)sulfanyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-[(carboxymethyl)sulfanyl]pyridin-1-ium-1-olate
• Synonyms: (1-Oxy-pyridin-2-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD00214718
• PubChem SID: 164287990
• PubChem CID: 2063326

CALCULATED PROPERTIES

• Acid pKa: 3.003399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5627904
• LogD (pH = 7.4): -3.577088
• Log P: -0.102839015
• Molar Refractivity: 45.8035 cm^3
• Polarizability: 17.23873 Å^3
• Polar Surface Area: 62.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -0.218

Product Information

• Purity: 95%