2-{[(2-chloropyridin-4-yl)methyl]sulfanyl}ethan-1-amine

• ChemBase ID: 246356
• Molecular Formular: C8H11ClN2S
• Molecular Mass: 202.70434
• Monoisotopic Mass: 202.03314704
• SMILES: n1c(cc(CSCCN)cc1)Cl
• Canonical SMILES: NCCSCc1ccnc(c1)Cl
• InChI: InChI=1S/C8H11ClN2S/c9-8-5-7(1-3-11-8)6-12-4-2-10/h1,3,5H,2,4,6,10H2
• InChIKey: JPGXERNMCOEMQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chloropyridin-4-yl)methyl]sulfanyl}ethan-1-amine
• IUPAC Traditional name: 2-{[(2-chloropyridin-4-yl)methyl]sulfanyl}ethanamine
• Synonyms: 2-{[(2-chloropyridin-4-yl)methyl]sulfanyl}ethan-1-amine

Database IDs

• MDL Number: MFCD16764917
• PubChem SID: 164302266
• PubChem CID: 62470906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6109433
• LogD (pH = 7.4): -0.84162503
• Log P: 1.3941549
• Molar Refractivity: 55.4157 cm^3
• Polarizability: 21.467716 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.313

Product Information

• Purity: 95%