N-(4-butylphenyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 229872
• Molecular Formular: C17H18N2S
• Molecular Mass: 282.40322
• Monoisotopic Mass: 282.11906959
• SMILES: c1(nc2c(s1)cccc2)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H18N2S/c1-2-3-6-13-9-11-14(12-10-13)18-17-19-15-7-4-5-8-16(15)20-17/h4-5,7-12H,2-3,6H2,1H3,(H,18,19)
• InChIKey: OPUGSPGGLDOBNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butylphenyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(4-butylphenyl)-1,3-benzothiazol-2-amine
• Synonyms: Benzothiazol-2-yl-(4-butyl-phenyl)-amine

Database IDs

• MDL Number: MFCD03476820
• PubChem SID: 164285782
• PubChem CID: 2346918

CALCULATED PROPERTIES

• Acid pKa: 13.388666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.08381
• LogD (pH = 7.4): 6.084762
• Log P: 6.084775
• Molar Refractivity: 83.9324 cm^3
• Polarizability: 33.684284 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.692

Product Information

• Purity: 95%