6-[(5-carboxypyridin-2-yl)disulfanyl]pyridine-3-carboxylic acid

• ChemBase ID: 79685
• Molecular Formular: C12H8N2O4S2
• Molecular Mass: 308.33292
• Monoisotopic Mass: 307.99254875
• SMILES: n1c(ccc(c1)C(=O)O)SSc1ccc(cn1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nc1)SSc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C12H8N2O4S2/c15-11(16)7-1-3-9(13-5-7)19-20-10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18)
• InChIKey: GSASOFRDSIKDSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(5-carboxypyridin-2-yl)disulfanyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6,6'-dithiodinicotinic acid
• Synonyms: 6-[(5-Carboxypyridin-2-yl)dithio]nicotinic acid; Bis[3-Carboxypyridine] 6,6′-disulfide; 6,6′-Dithiodinicotinic acid; 双[3-羧基吡啶] 6,6′-二硫化物; 双[3-羧基吡啶] 6,6′-二硫醚; 6,6′-二硫二烟酸

Database IDs

• CAS Number: 15658-35-2
• EC Number: 239-729-6
• MDL Number: MFCD00006454
• PubChem SID: 24863248; 162044448
• PubChem CID: 85040

CALCULATED PROPERTIES

• Acid pKa: 3.4225848
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.91393447
• LogD (pH = 7.4): -3.9510133
• Log P: 2.642481
• Molar Refractivity: 73.2858 cm^3
• Polarizability: 29.026814 Å^3
• Polar Surface Area: 100.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263-265 °C(lit.)

Safety Information

• RTECS: US5684700
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 85%
• Grade: technical grade
• Empirical Formula (Hill Notation): C12H8N2O4S2

DETAILS

Sigma Aldrich - 373605

Packaging
5 g in glass bottle