4,7-dioxa-13-azatricyclo[8.5.0.03,8]pentadeca-1(10),2,8-trien-12-one

• ChemBase ID: 262292
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c12c(cc3c(c1)OCCO3)CCNC(=O)C2
• Canonical SMILES: O=C1NCCc2c(C1)cc1OCCOc1c2
• InChI: InChI=1S/C12H13NO3/c14-12-7-9-6-11-10(15-3-4-16-11)5-8(9)1-2-13-12/h5-6H,1-4,7H2,(H,13,14)
• InChIKey: WSHHVWSJMAERFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dioxa-13-azatricyclo[8.5.0.0^3,^8]pentadeca-1(10),2,8-trien-12-one
• IUPAC Traditional name: 4,7-dioxa-13-azatricyclo[8.5.0.0^3,^8]pentadeca-1(10),2,8-trien-12-one
• Synonyms: 4,7-dioxa-13-azatricyclo[8.5.0.0^{3,8}]pentadeca-1(10),2,8-trien-12-one

Database IDs

• MDL Number: MFCD13195841
• PubChem SID: 164318202
• PubChem CID: 45792019

CALCULATED PROPERTIES

• Acid pKa: 13.854046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58074856
• LogD (pH = 7.4): 0.58074844
• Log P: 0.5807486
• Molar Refractivity: 58.3515 cm^3
• Polarizability: 22.496748 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 0.729

Product Information

• Purity: 95%