4,7-dioxa-13-azatricyclo[8.5.0.03,8]pentadeca-1,3(8),9-triene

• ChemBase ID: 280924
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c12c(cc3c(c1)CCNCC3)OCCO2
• Canonical SMILES: N1CCc2c(CC1)cc1c(c2)OCCO1
• InChI: InChI=1S/C12H15NO2/c1-3-13-4-2-10-8-12-11(7-9(1)10)14-5-6-15-12/h7-8,13H,1-6H2
• InChIKey: UBGABSSGMXSBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dioxa-13-azatricyclo[8.5.0.0^3,^8]pentadeca-1,3(8),9-triene
• IUPAC Traditional name: 4,7-dioxa-13-azatricyclo[8.5.0.0^3,^8]pentadeca-1,3(8),9-triene
• Synonyms: 2,3,7,8,9,10-hexahydro-6H-[1,4]dioxino[2,3-h][3]benzazepine

Database IDs

• MDL Number: MFCD10686950
• PubChem SID: 180666455
• PubChem CID: 28820554

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8436409
• LogD (pH = 7.4): -1.1117908
• Log P: 1.3732768
• Molar Refractivity: 58.328 cm^3
• Polarizability: 22.639544 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.928

Product Information

• Purity: 95%