5-[({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}disulfanyl)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride

• ChemBase ID: 130752
• Molecular Formular: C16H21ClN2O4S2
• Molecular Mass: 404.93194
• Monoisotopic Mass: 404.06312684
• SMILES: Cc1c(c(c(cn1)CSSCc1cnc(c(c1CO)O)C)CO)O.Cl
• Canonical SMILES: OCc1c(CSSCc2cnc(c(c2CO)O)C)cnc(c1O)C.Cl
• InChI: InChI=1S/C16H20N2O4S2.ClH/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20;/h3-4,19-22H,5-8H2,1-2H3;1H
• InChIKey: LZNSOAFXPYSLRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}disulfanyl)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride
• IUPAC Traditional name: pyritinol hydrochloride
• Synonyms: Pyrithioxin dihydrochloride; 吡硫醇 二盐酸盐

Database IDs

• CAS Number: 10049-83-9
• EC Number: 233-178-5
• MDL Number: MFCD00057357
• PubChem SID: 24898603; 162225030
• PubChem CID: 12309456

CALCULATED PROPERTIES

• Acid pKa: 9.136699
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.3711117
• LogD (pH = 7.4): 0.40329513
• Log P: 0.43311873
• Molar Refractivity: 98.7796 cm^3
• Polarizability: 37.6603 Å^3
• Polar Surface Area: 106.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UT4900000
• German water hazard class: 2
• Storage Temperature: 2-8°C