3-(3,4-dimethylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 61749
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: C1(=O)N(c2cc(c(cc2)C)C)CC2(O1)CCNCC2
• Canonical SMILES: O=C1OC2(CN1c1ccc(c(c1)C)C)CCNCC2
• InChI: InChI=1S/C15H20N2O2/c1-11-3-4-13(9-12(11)2)17-10-15(19-14(17)18)5-7-16-8-6-15/h3-4,9,16H,5-8,10H2,1-2H3
• InChIKey: STAAIWVSWVKDSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-(3,4-dimethylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(3,4-dimethylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one; 3-(3,4-Dimethylphenyl)-1-oxa-3,8-diazaspiro-[4.5]decan-2-one

Database IDs

• MDL Number: MFCD20444437
• PubChem SID: 162027490
• PubChem CID: 56773891

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1017928
• LogD (pH = 7.4): -0.39869642
• Log P: 2.1171582
• Molar Refractivity: 73.8199 cm^3
• Polarizability: 28.700996 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%