4,6,10-trioxatricyclo[7.4.0.03,7]trideca-1(9),2,7-trien-13-amine

• ChemBase ID: 281696
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c12c(cc3c(c1)OCO3)OCCC2N
• Canonical SMILES: NC1CCOc2c1cc1OCOc1c2
• InChI: InChI=1S/C10H11NO3/c11-7-1-2-12-8-4-10-9(3-6(7)8)13-5-14-10/h3-4,7H,1-2,5,11H2
• InChIKey: WVDGCAFJUJGSGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,10-trioxatricyclo[7.4.0.0^3,^7]trideca-1(9),2,7-trien-13-amine
• IUPAC Traditional name: 4,6,10-trioxatricyclo[7.4.0.0^3,^7]trideca-1(9),2,7-trien-13-amine
• Synonyms: 4,6,10-trioxatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,7-trien-13-amine

Database IDs

• MDL Number: MFCD11207609
• PubChem SID: 180667227
• PubChem CID: 43155060

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4083657
• LogD (pH = 7.4): -1.1424298
• Log P: 0.51277834
• Molar Refractivity: 49.3281 cm^3
• Polarizability: 19.802332 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.996

Product Information

• Purity: 95%