N-benzyl-6-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 229912
• Molecular Formular: C15H14N2S
• Molecular Mass: 254.35006
• Monoisotopic Mass: 254.08776946
• SMILES: c1(nc2c(s1)cc(cc2)C)NCc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)sc(n2)NCc1ccccc1
• InChI: InChI=1S/C15H14N2S/c1-11-7-8-13-14(9-11)18-15(17-13)16-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: AHBLYJKTDDCZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-benzyl-6-methyl-1,3-benzothiazol-2-amine
• Synonyms: Benzyl-(6-methyl-benzothiazol-2-yl)-amine

Database IDs

• CAS Number: 56406-14-5
• MDL Number: MFCD03651662
• PubChem SID: 164285822
• PubChem CID: 2363758

CALCULATED PROPERTIES

• Acid pKa: 14.549125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.503956
• LogD (pH = 7.4): 4.508338
• Log P: 4.5083942
• Molar Refractivity: 76.4496 cm^3
• Polarizability: 29.983849 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 4.574

Product Information

• Purity: 95%