4-(4-chlorophenyl)-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine

• ChemBase ID: 231734
• Molecular Formular: C13H15ClN2OS
• Molecular Mass: 282.789
• Monoisotopic Mass: 282.05936179
• SMILES: n1c(scc1c1ccc(cc1)Cl)NC(COC)C
• Canonical SMILES: COCC(Nc1scc(n1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C13H15ClN2OS/c1-9(7-17-2)15-13-16-12(8-18-13)10-3-5-11(14)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,15,16)
• InChIKey: XUORCGXJOWCHIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine
• Synonyms: [4-(4-Chloro-phenyl)-thiazol-2-yl]-(2-methoxy-1-methyl-ethyl)-amine

Database IDs

• MDL Number: MFCD03980944
• PubChem SID: 164287644
• PubChem CID: 4982587

CALCULATED PROPERTIES

• Acid pKa: 14.460098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7946618
• LogD (pH = 7.4): 3.7957723
• Log P: 3.7957866
• Molar Refractivity: 75.9648 cm^3
• Polarizability: 30.100082 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.021

Product Information

• Purity: 95%