3-phenyl-3,4-dihydro-2H-1,4-benzothiazine hydrochloride

• ChemBase ID: 249493
• Molecular Formular: C14H14ClNS
• Molecular Mass: 263.78566
• Monoisotopic Mass: 263.05354813
• SMILES: N1c2c(SCC1c1ccccc1)cccc2.Cl
• Canonical SMILES: c1ccc(cc1)C1CSc2c(N1)cccc2.Cl
• InChI: InChI=1S/C14H13NS.ClH/c1-2-6-11(7-3-1)13-10-16-14-9-5-4-8-12(14)15-13;/h1-9,13,15H,10H2;1H
• InChIKey: LVWGRLXLPCOMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-3,4-dihydro-2H-1,4-benzothiazine hydrochloride
• IUPAC Traditional name: 3-phenyl-3,4-dihydro-2H-1,4-benzothiazine hydrochloride
• Synonyms: 3-phenyl-3,4-dihydro-2H-1,4-benzothiazine hydrochloride

Database IDs

• CAS Number: 24033-90-7
• MDL Number: MFCD06687783
• PubChem SID: 164305403
• PubChem CID: 16248223

CALCULATED PROPERTIES

• Acid pKa: 17.401506
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4266245
• LogD (pH = 7.4): 3.4272628
• Log P: 3.427271
• Molar Refractivity: 71.5277 cm^3
• Polarizability: 27.107496 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 3.554

Product Information

• Purity: 95%
• Salt Data: HCl