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

• ChemBase ID: 229830
• Molecular Formular: C15H14N2S
• Molecular Mass: 254.35006
• Monoisotopic Mass: 254.08776946
• SMILES: C1(=Nc2c(CS1)cccc2)Nc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1NC1=Nc2c(CS1)cccc2
• InChI: InChI=1S/C15H14N2S/c1-11-6-2-4-8-13(11)16-15-17-14-9-5-3-7-12(14)10-18-15/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: VLKBTYIEMXMZDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 108288-50-2
• MDL Number: MFCD03952689
• PubChem SID: 164285740
• PubChem CID: 2426182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.79913
• LogD (pH = 7.4): 4.8073997
• Log P: 4.807506
• Molar Refractivity: 81.2309 cm^3
• Polarizability: 29.597736 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.726

Product Information

• Purity: 95%