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

• ChemBase ID: 279831
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: c1(nc2c(s1)cccc2)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15)
• InChIKey: UPWPIFMHSFSVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-cyclohexyl-1,3-benzothiazol-2-amine
• Synonyms: N-cyclohexyl-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD01004596
• PubChem SID: 164335741
• PubChem CID: 591790

CALCULATED PROPERTIES

• Acid pKa: 15.0850115
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0668664
• LogD (pH = 7.4): 4.0697336
• Log P: 4.0697703
• Molar Refractivity: 67.81 cm^3
• Polarizability: 27.085756 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 4.658

Product Information

• Purity: 95%