octahydro-2H-1,4-benzoxazine hydrobromide

• ChemBase ID: 55026
• Molecular Formular: C8H16BrNO
• Molecular Mass: 222.12274
• Monoisotopic Mass: 221.04152614
• SMILES: N1C2C(OCC1)CCCC2.Br
• Canonical SMILES: C1CCC2C(C1)OCCN2.Br
• InChI: InChI=1S/C8H15NO.BrH/c1-2-4-8-7(3-1)9-5-6-10-8;/h7-9H,1-6H2;1H
• InChIKey: OJIRJOVRSAKRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-2H-1,4-benzoxazine hydrobromide
• IUPAC Traditional name: octahydro-2H-1,4-benzoxazine hydrobromide
• Synonyms: Octahydro-2H-1,4-benzoxazine hydrobromide

Database IDs

• CAS Number: 74572-19-3
• MDL Number: MFCD11844607
• PubChem SID: 162059789
• PubChem CID: 45596945

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9666758
• LogD (pH = 7.4): -0.40874705
• Log P: 1.00309
• Molar Refractivity: 39.8513 cm^3
• Polarizability: 16.22448 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false