bis([1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl](oxiran-2-ylmethyl)amine); oxalic acid

• ChemBase ID: 181847
• Molecular Formular: C28H36N2O10
• Molecular Mass: 560.59284
• Monoisotopic Mass: 560.23699536
• SMILES: O1C(COc2c1cccc2)C(NCC1OC1)C.O1C(COc2c1cccc2)C(NCC1OC1)C.C(=O)(C(=O)O)O
• Canonical SMILES: CC(C1COc2c(O1)cccc2)NCC1CO1.CC(C1COc2c(O1)cccc2)NCC1CO1.OC(=O)C(=O)O
• InChI: InChI=1S/2C13H17NO3.C2H2O4/c2*1-9(14-6-10-7-15-10)13-8-16-11-4-2-3-5-12(11)17-13;3-1(4)2(5)6/h2*2-5,9-10,13-14H,6-8H2,1H3;(H,3,4)(H,5,6)
• InChIKey: FBKAHNUVAOBCON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis([1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl](oxiran-2-ylmethyl)amine); oxalic acid
• IUPAC Traditional name: bis([1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl](oxiran-2-ylmethyl)amine); oxalic acid

Database IDs

• PubChem SID: 164237757
• PubChem CID: 71753090

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4709527
• LogD (pH = 7.4): 0.13966568
• Log P: 1.4395837
• Molar Refractivity: 62.5735 cm^3
• Polarizability: 25.33689 Å^3
• Polar Surface Area: 43.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 0,5 (COOH)2
• Classification: Rare Derivatives of Natural Compounds