N-hexyl-1,3-benzothiazol-2-amine

• ChemBase ID: 229693
• Molecular Formular: C13H18N2S
• Molecular Mass: 234.36042
• Monoisotopic Mass: 234.11906959
• SMILES: c1(nc2c(s1)cccc2)NCCCCCC
• Canonical SMILES: CCCCCCNc1nc2c(s1)cccc2
• InChI: InChI=1S/C13H18N2S/c1-2-3-4-7-10-14-13-15-11-8-5-6-9-12(11)16-13/h5-6,8-9H,2-4,7,10H2,1H3,(H,14,15)
• InChIKey: HKMIIJUEEMKHRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hexyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-hexyl-1,3-benzothiazol-2-amine
• Synonyms: Benzothiazol-2-yl-hexyl-amine

Database IDs

• CAS Number: 28455-41-6
• MDL Number: MFCD03152612
• PubChem SID: 164285603
• PubChem CID: 579726

CALCULATED PROPERTIES

• Acid pKa: 15.696395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.480504
• LogD (pH = 7.4): 4.483498
• Log P: 4.4835362
• Molar Refractivity: 69.8714 cm^3
• Polarizability: 27.823664 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.272

Product Information

• Purity: 95%