dimethyl({8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-ylmethyl})amine; ethanesulfonic acid

• ChemBase ID: 110289
• Molecular Formular: C17H21NO4S
• Molecular Mass: 335.41794
• Monoisotopic Mass: 335.11912916
• SMILES: CCS(=O)(=O)O.CN(C)Cc1ccc2oc3c(cccc3)c2c1
• Canonical SMILES: CN(Cc1ccc2c(c1)c1ccccc1o2)C.CCS(=O)(=O)O
• InChI: InChI=1S/C15H15NO.C2H6O3S/c1-16(2)10-11-7-8-15-13(9-11)12-5-3-4-6-14(12)17-15;1-2-6(3,4)5/h3-9H,10H2,1-2H3;2H2,1H3,(H,3,4,5)
• InChIKey: VZNHIROYPCDREO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-ylmethyl})amine; ethanesulfonic acid
• IUPAC Traditional name: dimethyl({8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-ylmethyl})amine; ethanesulfonic acid
• Synonyms: 2-DIMETHYLAMINOMETHYLDIBENZOFURAN ETHANESULFONATE

Database IDs

• PubChem SID: 162106361
• PubChem CID: 25021569

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.029884528
• LogD (pH = 7.4): 1.6244054
• Log P: 3.092644
• Molar Refractivity: 69.7695 cm^3
• Polarizability: 29.463284 Å^3
• Polar Surface Area: 16.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214453

MP Biomedicals Rare Chemical collection