2-(methylsulfanyl)pyridin-4-amine

• ChemBase ID: 245483
• Molecular Formular: C6H8N2S
• Molecular Mass: 140.20612
• Monoisotopic Mass: 140.04081927
• SMILES: c1c(nccc1N)SC
• Canonical SMILES: CSc1cc(N)ccn1
• InChI: InChI=1S/C6H8N2S/c1-9-6-4-5(7)2-3-8-6/h2-4H,1H3,(H2,7,8)
• InChIKey: MZSQIZRESVBKIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)pyridin-4-amine
• IUPAC Traditional name: 2-(methylsulfanyl)pyridin-4-amine
• Synonyms: 2-(methylsulfanyl)pyridin-4-amine

Database IDs

• MDL Number: MFCD16084526
• PubChem SID: 164301393
• PubChem CID: 53486302

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.192543
• LogD (pH = 7.4): 0.8806425
• Log P: 1.1493222
• Molar Refractivity: 41.6739 cm^3
• Polarizability: 15.464142 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.457

Product Information

• Purity: 95%