6-fluoro-1,2-dihydrospiro[3,1-benzoxazine-4,4'-piperidine]-2-one

• ChemBase ID: 67002
• Molecular Formular: C12H13FN2O2
• Molecular Mass: 236.2422232
• Monoisotopic Mass: 236.09610589
• SMILES: N1C(=O)OC2(c3c1ccc(c3)F)CCNCC2
• Canonical SMILES: O=C1OC2(CCNCC2)c2c(N1)ccc(c2)F
• InChI: InChI=1S/C12H13FN2O2/c13-8-1-2-10-9(7-8)12(17-11(16)15-10)3-5-14-6-4-12/h1-2,7,14H,3-6H2,(H,15,16)
• InChIKey: ZHRWOWCJMFGREP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1,2-dihydrospiro[3,1-benzoxazine-4,4'-piperidine]-2-one
• IUPAC Traditional name: 6-fluoro-1H-spiro[3,1-benzoxazine-4,4'-piperidine]-2-one
• Synonyms: 6-Fluorospiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-one; (6-Fluorospiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-one)

Database IDs

• CAS Number: 92926-32-4
• MDL Number: MFCD10566063
• PubChem SID: 162032738
• PubChem CID: 13116156

CALCULATED PROPERTIES

• Acid pKa: 12.814447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8973485
• LogD (pH = 7.4): -0.8993975
• Log P: 1.2917035
• Molar Refractivity: 61.3616 cm^3
• Polarizability: 23.041912 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%