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

• ChemBase ID: 101440
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: c12ncc(cc1OCCN2C)Br
• Canonical SMILES: CN1CCOc2c1ncc(c2)Br
• InChI: InChI=1S/C8H9BrN2O/c1-11-2-3-12-7-4-6(9)5-10-8(7)11/h4-5H,2-3H2,1H3
• InChIKey: KPGNYZHIKPSZMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 910037-14-8
• MDL Number: MFCD09025911
• PubChem SID: 162088253
• PubChem CID: 24229649

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8690997
• LogD (pH = 7.4): 1.8972592
• Log P: 1.8976312
• Molar Refractivity: 50.7602 cm^3
• Polarizability: 18.942812 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%