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

• ChemBase ID: 64052
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1cc2c(cc1)OC1(CC2=O)CCNCC1
• Canonical SMILES: O=C1CC2(CCNCC2)Oc2c1cccc2
• InChI: InChI=1S/C13H15NO2/c15-11-9-13(5-7-14-8-6-13)16-12-4-2-1-3-10(11)12/h1-4,14H,5-9H2
• InChIKey: QHNDQKSXDVVXIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one
• IUPAC Traditional name: 3H-spiro[1-benzopyran-2,4'-piperidine]-4-one
• Synonyms: Spiro[chromene-2,4'-piperidin]-4-(3H)-one; Spiro[Chromene-2,4'-piperidin]-4(3H)-one hydrochloride; SPIRO[CHROMENE-2,4'-PIPERIDIN]-4(3H)-ONE

Database IDs

• CAS Number: 136081-84-0
• MDL Number: MFCD06738865; MFCD04971902
• PubChem SID: 162029791
• PubChem CID: 2050002

CALCULATED PROPERTIES

• Acid pKa: 14.286282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3183746
• LogD (pH = 7.4): -1.3833572
• Log P: 0.8790907
• Molar Refractivity: 61.1103 cm^3
• Polarizability: 24.015005 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.745

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl