2-(pyridin-2-ylsulfanyl)pyridin-4-amine

• ChemBase ID: 267119
• Molecular Formular: C10H9N3S
• Molecular Mass: 203.26356
• Monoisotopic Mass: 203.0517183
• SMILES: c1(Sc2ncccc2)cc(N)ccn1
• Canonical SMILES: Nc1ccnc(c1)Sc1ccccn1
• InChI: InChI=1S/C10H9N3S/c11-8-4-6-13-10(7-8)14-9-3-1-2-5-12-9/h1-7H,(H2,11,13)
• InChIKey: FIPQHRLWKOVLQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040137
• PubChem SID: 164323029
• PubChem CID: 47002939

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3629103
• LogD (pH = 7.4): 2.0601258
• Log P: 2.0866396
• Molar Refractivity: 59.7557 cm^3
• Polarizability: 22.320076 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.202

Product Information

• Purity: 95%