3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-7-sulfonyl chloride

• ChemBase ID: 276037
• Molecular Formular: C7H5ClN2O4S
• Molecular Mass: 248.6436
• Monoisotopic Mass: 247.96585533
• SMILES: S(=O)(=O)(c1cc2c(NC(=O)CO2)nc1)Cl
• Canonical SMILES: O=C1COc2c(N1)ncc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5ClN2O4S/c8-15(12,13)4-1-5-7(9-2-4)10-6(11)3-14-5/h1-2H,3H2,(H,9,10,11)
• InChIKey: GSYIBBXJLZWDGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-7-sulfonyl chloride
• IUPAC Traditional name: 3-oxo-2H,4H-pyrido[3,2-b][1,4]oxazine-7-sulfonyl chloride
• Synonyms: 3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200313
• PubChem SID: 164331947
• PubChem CID: 54593983

CALCULATED PROPERTIES

• Acid pKa: 10.868712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07770012
• LogD (pH = 7.4): 0.077561855
• Log P: 0.077702075
• Molar Refractivity: 53.1759 cm^3
• Polarizability: 20.593203 Å^3
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.406

Product Information

• Purity: 95%