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

• ChemBase ID: 41898
• Molecular Formular: C8H7NO4S
• Molecular Mass: 213.21048
• Monoisotopic Mass: 213.00957871
• SMILES: c1(c(SCC(=O)O)nccc1)C(=O)O
• Canonical SMILES: OC(=O)CSc1ncccc1C(=O)O
• InChI: InChI=1S/C8H7NO4S/c10-6(11)4-14-7-5(8(12)13)2-1-3-9-7/h1-3H,4H2,(H,10,11)(H,12,13)
• InChIKey: LWYLTYOUJNZLKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carboxymethyl)sulfanyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(carboxymethyl)sulfanyl]pyridine-3-carboxylic acid
• Synonyms: 2-[(Carboxymethyl)sulfanyl]nicotinic acid; 2-[(carboxymethyl)sulfanyl]pyridine-3-carboxylic acid

Database IDs

• CAS Number: 325704-15-2
• MDL Number: MFCD02250402
• PubChem SID: 162046661
• PubChem CID: 736251

CALCULATED PROPERTIES

• Acid pKa: 2.9150112
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5346117
• LogD (pH = 7.4): -5.99814
• Log P: 0.4652834
• Molar Refractivity: 50.4619 cm^3
• Polarizability: 19.16575 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218 °C; 216-218°C
• Hydrophobicity(logP): 0.428

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%