2',3'-dihydro-1'H-spiro[piperidine-4,4'-quinazoline]-2'-one

• ChemBase ID: 294906
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: O=C1Nc2ccccc2C2(CCNCC2)N1
• Canonical SMILES: O=C1Nc2ccccc2C2(N1)CCNCC2
• InChI: InChI=1S/C12H15N3O/c16-11-14-10-4-2-1-3-9(10)12(15-11)5-7-13-8-6-12/h1-4,13H,5-8H2,(H2,14,15,16)
• InChIKey: CFLDCJYCZAHJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 635713-68-7
• MDL Number: MFCD11045505
• PubChem SID: 180680437
• PubChem CID: 49760350

CALCULATED PROPERTIES

• Acid pKa: 12.972871
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.7729595
• LogD (pH = 7.4): -1.8017608
• Log P: 0.41984093
• Molar Refractivity: 63.095 cm^3
• Polarizability: 23.771465 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%