N-benzyl-4-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 116290
• Molecular Formular: C15H14N2S
• Molecular Mass: 254.35006
• Monoisotopic Mass: 254.08776946
• SMILES: n1c(sc2c1c(ccc2)C)NCc1ccccc1
• Canonical SMILES: Cc1cccc2c1nc(s2)NCc1ccccc1
• InChI: InChI=1S/C15H14N2S/c1-11-6-5-9-13-14(11)17-15(18-13)16-10-12-7-3-2-4-8-12/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: PYSYVADBDWLFGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-benzyl-4-methyl-1,3-benzothiazol-2-amine
• Synonyms: N-benzyl-4-methyl-1,3-benzothiazol-2-amine; Benzyl-(4-methyl-benzothiazol-2-yl)-amine

Database IDs

• MDL Number: MFCD03653032
• PubChem SID: 162101010
• PubChem CID: 2375889

CALCULATED PROPERTIES

• Acid pKa: 14.9024315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5031314
• LogD (pH = 7.4): 4.5083275
• Log P: 4.5083942
• Molar Refractivity: 76.4496 cm^3
• Polarizability: 29.985039 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.05
• Hydrophobicity(logP): 4.574

Product Information

• Purity: 95%; 95+%