oxalic acid bis(1-azabicyclo[2.2.2]octan-3-yl 9H-xanthene-9-carboxylate)

• ChemBase ID: 140933
• Molecular Formular: C44H44N2O10
• Molecular Mass: 760.82756
• Monoisotopic Mass: 760.29959562
• SMILES: c1cc2c(cc1)Oc1c(cccc1)C2C(=O)OC1[C@H]2CCN(C1)CC2.c1cc2c(cc1)Oc1c(cccc1)C2C(=O)OC1[C@H]2CCN(C1)CC2.C(=O)(O)C(=O)O
• Canonical SMILES: O=C(C1c2ccccc2Oc2c1cccc2)OC1CN2CC[C@H]1CC2.O=C(C1c2ccccc2Oc2c1cccc2)OC1CN2CC[C@H]1CC2.OC(=O)C(=O)O
• InChI: InChI=1S/2C21H21NO3.C2H2O4/c2*23-21(25-19-13-22-11-9-14(19)10-12-22)20-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)20;3-1(4)2(5)6/h2*1-8,14,19-20H,9-13H2;(H,3,4)(H,5,6)
• InChIKey: KBKSAAZOXNEJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid bis(1-azabicyclo[2.2.2]octan-3-yl 9H-xanthene-9-carboxylate)
• IUPAC Traditional name: oxalic acid bis(1-azabicyclo[2.2.2]octan-3-yl 9H-xanthene-9-carboxylate)
• Synonyms: QNX hemioxalate; 3-Quinuclidinylxanthene-9-carboxylic acid hemioxalate salt; QNX 半草酸盐; 3-奎宁二苯并吡喃-9-羧酸 半草酸盐

Database IDs

• CAS Number: 82326-74-7
• MDL Number: MFCD09265249
• PubChem SID: 162235170
• PubChem CID: 71310546

CALCULATED PROPERTIES

• Acid pKa: 18.097887
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.1993445
• LogD (pH = 7.4): 1.8439668
• Log P: 3.3363688
• Molar Refractivity: 94.9573 cm^3
• Polarizability: 37.32642 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 195-198 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Linear Formula: C21H21NO3 · (0.5)C2H2O4