3-(hydroxyimino)-3,4-dihydro-2H-1,4-benzothiazin-2-one

• ChemBase ID: 43782
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: c\1(=N/O)/c(=O)sc2c([nH]1)cccc2
• Canonical SMILES: O/N=c\1/[nH]c2ccccc2sc1=O
• InChI: InChI=1S/C8H6N2O2S/c11-8-7(10-12)9-5-3-1-2-4-6(5)13-8/h1-4,12H,(H,9,10)
• InChIKey: XGDUYBWNEVQFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxyimino)-3,4-dihydro-2H-1,4-benzothiazin-2-one; (3E)-3-(hydroxyimino)-3,4-dihydro-2H-1,4-benzothiazin-2-one
• IUPAC Traditional name: 3-(hydroxyimino)-4H-1,4-benzothiazin-2-one; (3E)-3-(hydroxyimino)-4H-1,4-benzothiazin-2-one
• Synonyms: 3-(hydroxyimino)-3,4-dihydro-2H-1,4-benzothiazin-2-one; 2H-1,4-Benzothiazine-2,3(4H)-dione 3-oxime

Database IDs

• CAS Number: 903891-96-3
• MDL Number: MFCD08689794
• PubChem SID: 162048545
• PubChem CID: 11622491

CALCULATED PROPERTIES

• Acid pKa: 7.779519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4829069
• LogD (pH = 7.4): 1.3344682
• Log P: 1.4851913
• Molar Refractivity: 51.4696 cm^3
• Polarizability: 19.00644 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C; 270 - 272 °C; 270-272°C
• Hydrophobicity(logP): -0.417

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%