3-[(3-aminopyridin-4-yl)sulfanyl]propan-1-ol

• ChemBase ID: 271211
• Molecular Formular: C8H12N2OS
• Molecular Mass: 184.25868
• Monoisotopic Mass: 184.06703401
• SMILES: c1(c(SCCCO)ccnc1)N
• Canonical SMILES: OCCCSc1ccncc1N
• InChI: InChI=1S/C8H12N2OS/c9-7-6-10-3-2-8(7)12-5-1-4-11/h2-3,6,11H,1,4-5,9H2
• InChIKey: GJTYFRPFRJIZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-aminopyridin-4-yl)sulfanyl]propan-1-ol
• IUPAC Traditional name: 3-[(3-aminopyridin-4-yl)sulfanyl]propan-1-ol
• Synonyms: 3-[(3-aminopyridin-4-yl)sulfanyl]propan-1-ol

Database IDs

• MDL Number: MFCD11635271
• PubChem SID: 164327121
• PubChem CID: 43299691

CALCULATED PROPERTIES

• Acid pKa: 15.946665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.46094644
• LogD (pH = 7.4): -0.1845967
• Log P: -0.17905566
• Molar Refractivity: 52.5673 cm^3
• Polarizability: 19.760431 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 0.45

Product Information

• Purity: 95%