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

• ChemBase ID: 248346
• Molecular Formular: C14H12N2S
• Molecular Mass: 240.32348
• Monoisotopic Mass: 240.07211939
• SMILES: c1(nc2c(s1)cccc2)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H12N2S/c1-10-6-8-11(9-7-10)15-14-16-12-4-2-3-5-13(12)17-14/h2-9H,1H3,(H,15,16)
• InChIKey: BZPQYMXZWLYUEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(4-methylphenyl)-1,3-benzothiazol-2-amine
• Synonyms: N-(4-methylphenyl)-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 70785-26-1
• MDL Number: MFCD01830676
• PubChem SID: 164304256
• PubChem CID: 640711

CALCULATED PROPERTIES

• Acid pKa: 13.439962
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7501035
• LogD (pH = 7.4): 4.751056
• Log P: 4.751069
• Molar Refractivity: 70.1294 cm^3
• Polarizability: 28.145454 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.105

Product Information

• Purity: 95%