N-phenyl-4H-3,1-benzothiazin-2-amine

• ChemBase ID: 229846
• Molecular Formular: C14H12N2S
• Molecular Mass: 240.32348
• Monoisotopic Mass: 240.07211939
• SMILES: C1(=Nc2c(CS1)cccc2)Nc1ccccc1
• Canonical SMILES: c1ccc(cc1)NC1=Nc2c(CS1)cccc2
• InChI: InChI=1S/C14H12N2S/c1-2-7-12(8-3-1)15-14-16-13-9-5-4-6-11(13)10-17-14/h1-9H,10H2,(H,15,16)
• InChIKey: SBKNNFLJGWHKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 109768-66-3
• MDL Number: MFCD03478334
• PubChem SID: 164285756
• PubChem CID: 2998436

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.278
• LogD (pH = 7.4): 4.2938786
• Log P: 4.2940845
• Molar Refractivity: 76.1897 cm^3
• Polarizability: 27.831348 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.767

Product Information

• Purity: 95%