6-[(6-hydroxynaphthalen-2-yl)disulfanyl]naphthalen-2-ol

• ChemBase ID: 131583
• Molecular Formular: C20H14O2S2
• Molecular Mass: 350.45396
• Monoisotopic Mass: 350.04352169
• SMILES: c1cc(cc2c1cc(cc2)SSc1ccc2cc(ccc2c1)O)O
• Canonical SMILES: Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O
• InChI: InChI=1S/C20H14O2S2/c21-17-5-1-15-11-19(7-3-13(15)9-17)23-24-20-8-4-14-10-18(22)6-2-16(14)12-20/h1-12,21-22H
• InChIKey: AHXGXXJEEHFHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(6-hydroxynaphthalen-2-yl)disulfanyl]naphthalen-2-ol
• IUPAC Traditional name: ddd (analytical)
• Synonyms: DDD; 6,6′-Dithiodi(2-naphthol); 6,6′-二羟基-2,2′-二萘二硫; 6-羟基-2-萘基二硫醚; 双(6-羟基-2-萘)二硫; 6,6'-二硫-2,2'-二萘酚

Database IDs

• CAS Number: 6088-51-3
• EC Number: 228-025-4
• MDL Number: MFCD00004083
• Beilstein Number: 3398968
• PubChem SID: 162225861
• PubChem CID: 22463

CALCULATED PROPERTIES

• Acid pKa: 9.477377
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.9455223
• LogD (pH = 7.4): 5.941963
• Log P: 5.9455676
• Molar Refractivity: 99.3224 cm^3
• Polarizability: 42.37488 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

DETAILS

Sigma Aldrich - D8003

Application
用于测定蛋白质中的巯基基团。