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

• ChemBase ID: 68339
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: N1CCC2(CC1)Nc1c(C(=O)N2)cccc1
• Canonical SMILES: O=C1NC2(CCNCC2)Nc2c1cccc2
• InChI: InChI=1S/C12H15N3O/c16-11-9-3-1-2-4-10(9)14-12(15-11)5-7-13-8-6-12/h1-4,13-14H,5-8H2,(H,15,16)
• InChIKey: DMCVIPFZUCHMQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 202826-52-6
• MDL Number: MFCD11049641
• PubChem SID: 162034070
• PubChem CID: 25805062

CALCULATED PROPERTIES

• Acid pKa: 13.22977
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6256623
• LogD (pH = 7.4): -0.62970483
• Log P: 1.5636783
• Molar Refractivity: 62.7621 cm^3
• Polarizability: 23.576132 Å^3
• Polar Surface Area: 53.16 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%