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

• ChemBase ID: 232365
• Molecular Formular: C13H14Cl2N2S
• Molecular Mass: 301.23466
• Monoisotopic Mass: 300.02547482
• SMILES: n1c(c2c(cc(cc2)Cl)Cl)csc1NCCCC
• Canonical SMILES: CCCCNc1scc(n1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H14Cl2N2S/c1-2-3-6-16-13-17-12(8-18-13)10-5-4-9(14)7-11(10)15/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)
• InChIKey: GWQDAMGDNDSUDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621465
• PubChem SID: 164288275
• PubChem CID: 2393481

CALCULATED PROPERTIES

• Acid pKa: 15.96829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3530793
• LogD (pH = 7.4): 5.3541174
• Log P: 5.3541307
• Molar Refractivity: 79.1809 cm^3
• Polarizability: 31.296978 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.906

Product Information

• Purity: 95%