3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]aniline

• ChemBase ID: 117690
• Molecular Formular: C15H11ClN2S
• Molecular Mass: 286.77924
• Monoisotopic Mass: 286.03314704
• SMILES: n1c(scc1c1cc(N)ccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1scc(n1)c1cccc(c1)N
• InChI: InChI=1S/C15H11ClN2S/c16-12-6-4-10(5-7-12)15-18-14(9-19-15)11-2-1-3-13(17)8-11/h1-9H,17H2
• InChIKey: BOKFRPNWEHSDBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]aniline
• IUPAC Traditional name: 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]aniline
• Synonyms: {3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl}amine

Database IDs

• MDL Number: MFCD09882160
• PubChem SID: 162091172
• PubChem CID: 24252914

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.457824
• LogD (pH = 7.4): 4.464912
• Log P: 4.4650035
• Molar Refractivity: 90.6374 cm^3
• Polarizability: 32.35064 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.049

Product Information

• Purity: 95+%