6-[(4-chlorophenyl)sulfanyl]pyridin-3-amine

• ChemBase ID: 51164
• Molecular Formular: C11H9ClN2S
• Molecular Mass: 236.72056
• Monoisotopic Mass: 236.01749698
• SMILES: n1c(Sc2ccc(Cl)cc2)ccc(c1)N
• Canonical SMILES: Clc1ccc(cc1)Sc1ccc(cn1)N
• InChI: InChI=1S/C11H9ClN2S/c12-8-1-4-10(5-2-8)15-11-6-3-9(13)7-14-11/h1-7H,13H2
• InChIKey: MGGFMQJJHUULTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-chlorophenyl)sulfanyl]pyridin-3-amine
• IUPAC Traditional name: 6-[(4-chlorophenyl)sulfanyl]pyridin-3-amine
• Synonyms: 6-[(4-Chlorophenyl)sulfanyl]-3-pyridinylamine

Database IDs

• CAS Number: 25935-62-0
• MDL Number: MFCD00052804
• PubChem SID: 162055927
• PubChem CID: 2800127

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3121095
• LogD (pH = 7.4): 3.3138766
• Log P: 3.313899
• Molar Refractivity: 66.4039 cm^3
• Polarizability: 25.067163 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%