5-chloro-6-[(methylsulfanyl)methyl]pyridin-2-amine

• ChemBase ID: 276982
• Molecular Formular: C7H9ClN2S
• Molecular Mass: 188.67776
• Monoisotopic Mass: 188.01749698
• SMILES: c1(nc(ccc1Cl)N)CSC
• Canonical SMILES: CSCc1nc(N)ccc1Cl
• InChI: InChI=1S/C7H9ClN2S/c1-11-4-6-5(8)2-3-7(9)10-6/h2-3H,4H2,1H3,(H2,9,10)
• InChIKey: QJKGQDMQVRWUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-[(methylsulfanyl)methyl]pyridin-2-amine
• IUPAC Traditional name: 5-chloro-6-[(methylsulfanyl)methyl]pyridin-2-amine
• Synonyms: 5-chloro-6-[(methylthio)methyl]pyridin-2-amine

Database IDs

• MDL Number: MFCD17241429
• PubChem SID: 164332892
• PubChem CID: 54594448

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8567566
• LogD (pH = 7.4): 1.869924
• Log P: 1.8700944
• Molar Refractivity: 50.7915 cm^3
• Polarizability: 19.194721 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 0.502

Product Information

• Purity: 95%