4-(methylsulfanyl)pyridin-3-amine

• ChemBase ID: 235262
• Molecular Formular: C6H8N2S
• Molecular Mass: 140.20612
• Monoisotopic Mass: 140.04081927
• SMILES: c1(c(SC)ccnc1)N
• Canonical SMILES: CSc1ccncc1N
• InChI: InChI=1S/C6H8N2S/c1-9-6-2-3-8-4-5(6)7/h2-4H,7H2,1H3
• InChIKey: IMJRXBSOKCHICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)pyridin-3-amine
• IUPAC Traditional name: 4-(methylsulfanyl)pyridin-3-amine
• Synonyms: 4-(methylsulfanyl)pyridin-3-amine

Database IDs

• MDL Number: MFCD11635404
• PubChem SID: 164291172
• PubChem CID: 15656137

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2562027
• LogD (pH = 7.4): 0.54881215
• Log P: 0.5548646
• Molar Refractivity: 41.3604 cm^3
• Polarizability: 15.45423 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.057

Product Information

• Purity: 95%