4-(2,4-dichlorophenyl)-N-propyl-1,3-thiazol-2-amine

• ChemBase ID: 232320
• Molecular Formular: C12H12Cl2N2S
• Molecular Mass: 287.20808
• Monoisotopic Mass: 286.00982475
• SMILES: n1c(c2c(cc(cc2)Cl)Cl)csc1NCCC
• Canonical SMILES: CCCNc1scc(n1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H12Cl2N2S/c1-2-5-15-12-16-11(7-17-12)9-4-3-8(13)6-10(9)14/h3-4,6-7H,2,5H2,1H3,(H,15,16)
• InChIKey: IFWTVDLKDVFWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichlorophenyl)-N-propyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,4-dichlorophenyl)-N-propyl-1,3-thiazol-2-amine
• Synonyms: [4-(2,4-Dichloro-phenyl)-thiazol-2-yl]-propyl-amine

Database IDs

• MDL Number: MFCD04608665
• PubChem SID: 164288230
• PubChem CID: 2447543

CALCULATED PROPERTIES

• Acid pKa: 15.98095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9085107
• LogD (pH = 7.4): 4.9095488
• Log P: 4.909562
• Molar Refractivity: 74.5799 cm^3
• Polarizability: 29.458893 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.377

Product Information

• Purity: 95%