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

• ChemBase ID: 288523
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: Brc1ccc2OCCNc2n1
• Canonical SMILES: Brc1ccc2c(n1)NCCO2
• InChI: InChI=1S/C7H7BrN2O/c8-6-2-1-5-7(10-6)9-3-4-11-5/h1-2H,3-4H2,(H,9,10)
• InChIKey: OTGDCHNSXQUISE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2H,3H,4H-pyrido[3,2-b][1,4]oxazine
• IUPAC Traditional name: 6-bromo-2H,3H,4H-pyrido[3,2-b][1,4]oxazine
• Synonyms: 6-Bromo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine

Database IDs

• CAS Number: 959992-62-2
• MDL Number: MFCD09834129
• PubChem SID: 180674054
• PubChem CID: 20824376

CALCULATED PROPERTIES

• Acid pKa: 17.428522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4672073
• LogD (pH = 7.4): 1.4678789
• Log P: 1.4678875
• Molar Refractivity: 47.3676 cm^3
• Polarizability: 17.189407 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%