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

• ChemBase ID: 67004
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: N1C(=O)OC2(c3c1cccc3)CCNCC2
• Canonical SMILES: O=C1Nc2ccccc2C2(O1)CCNCC2
• InChI: InChI=1S/C12H14N2O2/c15-11-14-10-4-2-1-3-9(10)12(16-11)5-7-13-8-6-12/h1-4,13H,5-8H2,(H,14,15)
• InChIKey: NHUBGKMFTPUSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 84060-09-3
• MDL Number: MFCD10566067
• PubChem SID: 162032740
• PubChem CID: 13050639

CALCULATED PROPERTIES

• Acid pKa: 12.703364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0428205
• LogD (pH = 7.4): -1.0644546
• Log P: 1.1490015
• Molar Refractivity: 61.1452 cm^3
• Polarizability: 23.328829 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+%