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

• ChemBase ID: 41685
• Molecular Formular: C9H9NO4S
• Molecular Mass: 227.23706
• Monoisotopic Mass: 227.02522877
• SMILES: c1(C(=O)O)c(nccc1)SCCC(=O)O
• Canonical SMILES: OC(=O)CCSc1ncccc1C(=O)O
• InChI: InChI=1S/C9H9NO4S/c11-7(12)3-5-15-8-6(9(13)14)2-1-4-10-8/h1-2,4H,3,5H2,(H,11,12)(H,13,14)
• InChIKey: BECQKEAJAOJORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-carboxyethyl)sulfanyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(2-carboxyethyl)sulfanyl]pyridine-3-carboxylic acid
• Synonyms: 2-[(2-Carboxyethyl)sulfanyl]nicotinic acid

Database IDs

• CAS Number: 286472-02-4
• MDL Number: MFCD02250406
• PubChem SID: 162046448
• PubChem CID: 2764067

CALCULATED PROPERTIES

• Acid pKa: 3.1251736
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.803502
• LogD (pH = 7.4): -5.5065594
• Log P: 0.89820033
• Molar Refractivity: 55.0629 cm^3
• Polarizability: 20.981655 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205 °C; 203-205°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%