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

• ChemBase ID: 67003
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: N1C(=O)OC2(c3c1ccc(c3)Cl)CCNCC2
• Canonical SMILES: O=C1OC2(CCNCC2)c2c(N1)ccc(c2)Cl
• InChI: InChI=1S/C12H13ClN2O2/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: YVMBDVRYWIKNEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2-dihydrospiro[3,1-benzoxazine-4,4'-piperidine]-2-one
• IUPAC Traditional name: 6-chloro-1H-spiro[3,1-benzoxazine-4,4'-piperidine]-2-one
• Synonyms: 6-Chloro-1,2-dihydro-2-oxospiro[4H-3,1-benzoxazin-4,4'-piperidine]; 6-Chloro-1,2-dihydro-2-oxospiro-[4H-3,1-benzoxazin-4,4'-piperidine]

Database IDs

• CAS Number: 92926-63-1
• MDL Number: MFCD10566065
• PubChem SID: 162032739
• PubChem CID: 13116154

CALCULATED PROPERTIES

• Acid pKa: 12.69052
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4370698
• LogD (pH = 7.4): -0.44652152
• Log P: 1.7530462
• Molar Refractivity: 65.95 cm^3
• Polarizability: 25.225294 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+%