N-(4-methylphenyl)-4H-3,1-benzothiazin-2-amine

• ChemBase ID: 229847
• Molecular Formular: C15H14N2S
• Molecular Mass: 254.35006
• Monoisotopic Mass: 254.08776946
• SMILES: C1(=Nc2c(CS1)cccc2)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC1=Nc2c(CS1)cccc2
• InChI: InChI=1S/C15H14N2S/c1-11-6-8-13(9-7-11)16-15-17-14-5-3-2-4-12(14)10-18-15/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: WAIDGCCWBIIWOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)-4H-3,1-benzothiazin-2-amine
• IUPAC Traditional name: N-(4-methylphenyl)-4H-3,1-benzothiazin-2-amine
• Synonyms: (4H-Benzo[d][1,3]thiazin-2-yl)-p-tolyl-amine

Database IDs

• CAS Number: 109768-67-4
• MDL Number: MFCD03478333
• PubChem SID: 164285757
• PubChem CID: 2999727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7911315
• LogD (pH = 7.4): 4.807296
• Log P: 4.807506
• Molar Refractivity: 81.2309 cm^3
• Polarizability: 29.596754 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.266

Product Information

• Purity: 95%