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

• ChemBase ID: 117693
• Molecular Formular: C15H11ClN2S
• Molecular Mass: 286.77924
• Monoisotopic Mass: 286.03314704
• SMILES: n1c(csc1c1ccc(cc1)Cl)c1c(N)cccc1
• Canonical SMILES: Clc1ccc(cc1)c1scc(n1)c1ccccc1N
• InChI: InChI=1S/C15H11ClN2S/c16-11-7-5-10(6-8-11)15-18-14(9-19-15)12-3-1-2-4-13(12)17/h1-9H,17H2
• InChIKey: SLRQMURNOKOKSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13323890
• PubChem SID: 162090036
• PubChem CID: 45496679

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.463663
• LogD (pH = 7.4): 4.4649863
• Log P: 4.4650035
• Molar Refractivity: 90.6374 cm^3
• Polarizability: 32.35031 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.01

Product Information

• Purity: 95+%