13-bromo-2-oxa-4,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene

• ChemBase ID: 34933
• Molecular Formular: C12H9BrN2O
• Molecular Mass: 277.11666
• Monoisotopic Mass: 275.98982492
• SMILES: O1c2c(NCc3c1ccc(c3)Br)cccn2
• Canonical SMILES: Brc1ccc2c(c1)CNc1c(O2)nccc1
• InChI: InChI=1S/C12H9BrN2O/c13-9-3-4-11-8(6-9)7-15-10-2-1-5-14-12(10)16-11/h1-6,15H,7H2
• InChIKey: ZDDWUOYBCBDOHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-bromo-2-oxa-4,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
• IUPAC Traditional name: 13-bromo-2-oxa-4,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
• Synonyms: 8-Bromo-5,6-dihydropyrido[2,3-b][1,4]benzoxazepine

Database IDs

• MDL Number: MFCD12027171
• PubChem SID: 160998240
• PubChem CID: 20887746

CALCULATED PROPERTIES

• Acid pKa: 13.174241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8429327
• LogD (pH = 7.4): 2.8430736
• Log P: 2.8430762
• Molar Refractivity: 66.8266 cm^3
• Polarizability: 24.78342 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