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

• ChemBase ID: 45009
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: c1(cnc2c(c1)OCCN2)Br
• Canonical SMILES: Brc1cc2OCCNc2nc1
• InChI: InChI=1S/C7H7BrN2O/c8-5-3-6-7(10-4-5)9-1-2-11-6/h3-4H,1-2H2,(H,9,10)
• InChIKey: CYISPVTTZWJFEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34950-82-8
• MDL Number: MFCD09025906
• PubChem SID: 162049772
• PubChem CID: 24229635

CALCULATED PROPERTIES

• Acid pKa: 17.765842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2224106
• LogD (pH = 7.4): 1.2618372
• Log P: 1.2623655
• Molar Refractivity: 46.5254 cm^3
• Polarizability: 17.141926 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H7BrN2O

DETAILS

Sigma Aldrich - ADE001250

Other Notes
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