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

• ChemBase ID: 247619
• Molecular Formular: C14H16Cl2N2S
• Molecular Mass: 315.26124
• Monoisotopic Mass: 314.04112488
• SMILES: n1c(c2c(cc(cc2)Cl)Cl)csc1NCCCCC
• Canonical SMILES: CCCCCNc1scc(n1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H16Cl2N2S/c1-2-3-4-7-17-14-18-13(9-19-14)11-6-5-10(15)8-12(11)16/h5-6,8-9H,2-4,7H2,1H3,(H,17,18)
• InChIKey: JJIXEMSYNYPVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichlorophenyl)-N-pentyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,4-dichlorophenyl)-N-pentyl-1,3-thiazol-2-amine
• Synonyms: 4-(2,4-dichlorophenyl)-N-pentyl-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD06655447
• PubChem SID: 164303529
• PubChem CID: 2560499

CALCULATED PROPERTIES

• Acid pKa: 15.967808
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.797648
• LogD (pH = 7.4): 5.798686
• Log P: 5.7986994
• Molar Refractivity: 83.7819 cm^3
• Polarizability: 33.135937 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.435

Product Information

• Purity: 95%