2-{[(2-aminopyridin-4-yl)methyl]sulfanyl}ethan-1-ol

• ChemBase ID: 241522
• Molecular Formular: C8H12N2OS
• Molecular Mass: 184.25868
• Monoisotopic Mass: 184.06703401
• SMILES: n1c(cc(CSCCO)cc1)N
• Canonical SMILES: OCCSCc1ccnc(c1)N
• InChI: InChI=1S/C8H12N2OS/c9-8-5-7(1-2-10-8)6-12-4-3-11/h1-2,5,11H,3-4,6H2,(H2,9,10)
• InChIKey: CCHXWGBRUKHJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-aminopyridin-4-yl)methyl]sulfanyl}ethan-1-ol
• IUPAC Traditional name: 2-{[(2-aminopyridin-4-yl)methyl]sulfanyl}ethanol
• Synonyms: 2-{[(2-aminopyridin-4-yl)methyl]sulfanyl}ethan-1-ol

Database IDs

• MDL Number: MFCD16765771
• PubChem SID: 164297432
• PubChem CID: 62468207

CALCULATED PROPERTIES

• Log P: 0.44234636
• Molar Refractivity: 52.906 cm^3
• Polarizability: 19.774263 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.541338
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6280409
• LogD (pH = 7.4): 0.35957247

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 0.115

Product Information

• Purity: 95%