3-(2H-1,3-benzodioxol-5-yl)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}propanoic acid

• ChemBase ID: 41990
• Molecular Formular: C17H21NO6
• Molecular Mass: 335.35174
• Monoisotopic Mass: 335.1368874
• SMILES: C12(CCN(C(CC(=O)O)c3cc4c(OCO4)cc3)CC1)OCCO2
• Canonical SMILES: OC(=O)CC(c1ccc2c(c1)OCO2)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C17H21NO6/c19-16(20)10-13(12-1-2-14-15(9-12)22-11-21-14)18-5-3-17(4-6-18)23-7-8-24-17/h1-2,9,13H,3-8,10-11H2,(H,19,20)
• InChIKey: BFIDUHPIMJZCRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}propanoic acid
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}propanoic acid
• Synonyms: 3-(1,3-Benzodioxol-5-yl)-3-(1,4-dioxa-8-azaspiro-[4.5]dec-8-yl)propanoic acid; 3-(1,3-benzodioxol-5-yl)-3-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)propanoic acid

Database IDs

• MDL Number: MFCD08056651
• PubChem SID: 162046753
• PubChem CID: 18526026

CALCULATED PROPERTIES

• Acid pKa: 3.0564606
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.75333357
• LogD (pH = 7.4): -0.775393
• Log P: -0.75311416
• Molar Refractivity: 82.7196 cm^3
• Polarizability: 33.254646 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193 °C; 191-193°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%