6-(piperazine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one hydrochloride

• ChemBase ID: 272588
• Molecular Formular: C12H16ClN3O4S
• Molecular Mass: 333.79114
• Monoisotopic Mass: 333.05500469
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc2NC(=O)COc2cc1.Cl
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C12H15N3O4S.ClH/c16-12-8-19-11-2-1-9(7-10(11)14-12)20(17,18)15-5-3-13-4-6-15;/h1-2,7,13H,3-6,8H2,(H,14,16);1H
• InChIKey: DXAYLNDJLHTFQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperazine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one hydrochloride
• IUPAC Traditional name: 6-(piperazine-1-sulfonyl)-2,4-dihydro-1,4-benzoxazin-3-one hydrochloride
• Synonyms: 6-(piperazine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one hydrochloride

Database IDs

• MDL Number: MFCD18380724
• PubChem SID: 164328498
• PubChem CID: 50988770

CALCULATED PROPERTIES

• Acid pKa: 11.366221
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3895757
• LogD (pH = 7.4): -0.92656595
• Log P: -0.7279315
• Molar Refractivity: 73.5318 cm^3
• Polarizability: 28.690628 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292 - 294°C
• Hydrophobicity(logP): 0.432

Product Information

• Purity: 95%