1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-2'-one

• ChemBase ID: 68332
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: N1CCC2(CC1)OC(=O)Nc1c2cccn1
• Canonical SMILES: O=C1OC2(CCNCC2)c2c(N1)nccc2
• InChI: InChI=1S/C11H13N3O2/c15-10-14-9-8(2-1-5-13-9)11(16-10)3-6-12-7-4-11/h1-2,5,12H,3-4,6-7H2,(H,13,14,15)
• InChIKey: HNGKYJPFWVQZSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-2'-one
• IUPAC Traditional name: 1'H-spiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-2'-one
• Synonyms: Spiro[piperidine-4,4'-pyrido-[2,3-d][1,3]oxazin]-2'(1'H)-one; Spiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazin]-2'(1'H)-one

Database IDs

• CAS Number: 753440-87-8
• MDL Number: MFCD13195370
• PubChem SID: 162034063
• PubChem CID: 56763854

CALCULATED PROPERTIES

• Acid pKa: 12.753094
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.662878
• LogD (pH = 7.4): -1.6455356
• Log P: 0.52578664
• Molar Refractivity: 59.3018 cm^3
• Polarizability: 22.454985 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%