4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}benzaldehyde

• ChemBase ID: 42253
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C12(CCN(c3ccc(C=O)cc3)CC1)OCCO2
• Canonical SMILES: O=Cc1ccc(cc1)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C14H17NO3/c16-11-12-1-3-13(4-2-12)15-7-5-14(6-8-15)17-9-10-18-14/h1-4,11H,5-10H2
• InChIKey: NBKIWJFERFYECA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}benzaldehyde
• IUPAC Traditional name: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}benzaldehyde
• Synonyms: 4-(1,4-Dioxa-8-azaspiro[4.5]dec-8-yl)-benzenecarbaldehyde; 4-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)benzenecarbaldehyde

Database IDs

• CAS Number: 79421-40-2
• MDL Number: MFCD06659581
• PubChem SID: 162047016
• PubChem CID: 2764335

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4564097
• LogD (pH = 7.4): 2.4575677
• Log P: 2.4575825
• Molar Refractivity: 68.9684 cm^3
• Polarizability: 26.187712 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 °C; 109°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%