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

• ChemBase ID: 50613
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: n1cc(c2c(c1)OCCN2)Br
• Canonical SMILES: Brc1cncc2c1NCCO2
• InChI: InChI=1S/C7H7BrN2O/c8-5-3-9-4-6-7(5)10-1-2-11-6/h3-4,10H,1-2H2
• InChIKey: BHSDVIXRHSRWEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-1H,2H,3H-pyrido[3,4-b][1,4]oxazine
• IUPAC Traditional name: 8-bromo-1H,2H,3H-pyrido[3,4-b][1,4]oxazine
• Synonyms: 8-Bromo-2,3-dihydro-1H-pyrido[3,4-b][1,4]oxazine; 8-Bromo-2,3-dihydro-1H-pyrido[3,4-b][1,4]oxazine

Database IDs

• CAS Number: 1203499-19-7
• MDL Number: MFCD13176673
• PubChem SID: 162055376
• PubChem CID: 46318212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19112752
• LogD (pH = 7.4): 0.56411797
• Log P: 0.66790795
• Molar Refractivity: 46.2119 cm^3
• Polarizability: 17.142502 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

• Empirical Formula (Hill Notation): C7H7BrN2O

DETAILS

Sigma Aldrich - ADE001262

Other Notes
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