diethyl[2-({9-methyl-2-oxa-4,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3(8),4,6,11,13-hexaen-6-yl}oxy)ethyl]amine dihydrochloride

• ChemBase ID: 54816
• Molecular Formular: C17H24Cl2N4O2
• Molecular Mass: 387.30406
• Monoisotopic Mass: 386.12763139
• SMILES: O(CCN(CC)CC)c1nnc2Oc3c(N(c2c1)C)cccc3.Cl.Cl
• Canonical SMILES: CCN(CCOc1nnc2c(c1)N(C)c1c(O2)cccc1)CC.Cl.Cl
• InChI: InChI=1S/C17H22N4O2.2ClH/c1-4-21(5-2)10-11-22-16-12-14-17(19-18-16)23-15-9-7-6-8-13(15)20(14)3;;/h6-9,12H,4-5,10-11H2,1-3H3;2*1H
• InChIKey: KNXJJBFMNGIONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl[2-({9-methyl-2-oxa-4,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3(8),4,6,11,13-hexaen-6-yl}oxy)ethyl]amine dihydrochloride
• IUPAC Traditional name: diethyl[2-({9-methyl-2-oxa-4,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3(8),4,6,11,13-hexaen-6-yl}oxy)ethyl]amine dihydrochloride
• Synonyms: N,N-Diethyl-2-[(5-methyl-5H-pyridazino[3,4-b][1,4] benzoxazin-3-yl)oxy]ethanamine dihydrochloride

Database IDs

• CAS Number: 55931-84-5
• MDL Number: MFCD00378015
• PubChem SID: 162059579
• PubChem CID: 6410477

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5275512
• LogD (pH = 7.4): 1.0049304
• Log P: 2.729951
• Molar Refractivity: 91.9366 cm^3
• Polarizability: 34.37864 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false