2-chloro-1-(3-phenyl-3,4-dihydro-2H-1,4-benzothiazin-4-yl)ethan-1-one

• ChemBase ID: 249525
• Molecular Formular: C16H14ClNOS
• Molecular Mass: 303.80646
• Monoisotopic Mass: 303.04846275
• SMILES: N1(C(CSc2c1cccc2)c1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1C(CSc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H14ClNOS/c17-10-16(19)18-13-8-4-5-9-15(13)20-11-14(18)12-6-2-1-3-7-12/h1-9,14H,10-11H2
• InChIKey: OROHWSNJKUHQRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3-phenyl-3,4-dihydro-2H-1,4-benzothiazin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
• Synonyms: 4-(chloroacetyl)-3-phenyl-3,4-dihydro-2H-1,4-benzothiazine

Database IDs

• MDL Number: MFCD06655876
• PubChem SID: 164305435
• PubChem CID: 4962453

CALCULATED PROPERTIES

• Acid pKa: 16.706633
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.593613
• LogD (pH = 7.4): 3.593613
• Log P: 3.593613
• Molar Refractivity: 84.066 cm^3
• Polarizability: 32.614967 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 164°C
• Hydrophobicity(logP): 4.073

Product Information

• Purity: 95%