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

• ChemBase ID: 78215
• Molecular Formular: C8H9ClN2O3S
• Molecular Mass: 248.68666
• Monoisotopic Mass: 248.00224084
• SMILES: S(=O)(=O)(c1cc2c(nc1)N(CCO2)C)Cl
• Canonical SMILES: CN1CCOc2c1ncc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClN2O3S/c1-11-2-3-14-7-4-6(15(9,12)13)5-10-8(7)11/h4-5H,2-3H2,1H3
• InChIKey: OCVVGDZOPPMLIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-7-sulfonyl chloride
• IUPAC Traditional name: 4-methyl-2H,3H-pyrido[3,2-b][1,4]oxazine-7-sulfonyl chloride
• Synonyms: 4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-sulfonyl chloride; 7-(Chlorosulphonyl)-3,4-dihydro-4-methyl-2H-pyrido[3,2-b][1,4]oxazine; 3,4-Dihydro-4-methyl-2H-pyrido[3,2-b][1,4]oxazine-7-sulphonyl chloride 97%

Database IDs

• CAS Number: 910037-13-7
• MDL Number: MFCD09025910
• PubChem SID: 162043019
• PubChem CID: 24229646

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0751504
• LogD (pH = 7.4): 1.0751812
• Log P: 1.0751816
• Molar Refractivity: 57.3316 cm^3
• Polarizability: 22.23773 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%