methyl 3-amino-4-[(5-chloropyridin-2-yl)sulfanyl]benzoate

• ChemBase ID: 240840
• Molecular Formular: C13H11ClN2O2S
• Molecular Mass: 294.75664
• Monoisotopic Mass: 294.02297628
• SMILES: C(=O)(c1cc(c(Sc2ncc(Cl)cc2)cc1)N)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)Sc1ccc(cn1)Cl
• InChI: InChI=1S/C13H11ClN2O2S/c1-18-13(17)8-2-4-11(10(15)6-8)19-12-5-3-9(14)7-16-12/h2-7H,15H2,1H3
• InChIKey: WHMFOILXRXKYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-[(5-chloropyridin-2-yl)sulfanyl]benzoate
• IUPAC Traditional name: methyl 3-amino-4-[(5-chloropyridin-2-yl)sulfanyl]benzoate
• Synonyms: methyl 3-amino-4-[(5-chloropyridin-2-yl)sulfanyl]benzoate

Database IDs

• MDL Number: MFCD20561681
• PubChem SID: 164296750
• PubChem CID: 64374297

CALCULATED PROPERTIES

• Polarizability: 29.536886 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3173306
• LogD (pH = 7.4): 3.3173754
• Log P: 3.3173761
• Molar Refractivity: 78.4292 cm^3

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 3.625

Product Information

• Purity: 95%