(2R,3R)-2-(diphenylmethyl)-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine oxalic acid hydrate

• ChemBase ID: 134223
• Molecular Formular: C29H33IN2O5
• Molecular Mass: 616.48719
• Monoisotopic Mass: 616.14342017
• SMILES: c1ccc(cc1)C(c1ccccc1)[C@@H]1[C@@H](C2CCN1CC2)NCc1ccccc1I.C(=O)(C(=O)O)O.O
• Canonical SMILES: OC(=O)C(=O)O.Ic1ccccc1CN[C@@H]1C2CCN([C@@H]1C(c1ccccc1)c1ccccc1)CC2.O
• InChI: InChI=1S/C27H29IN2.C2H2O4.H2O/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21;3-1(4)2(5)6;/h1-14,22,25-27,29H,15-19H2;(H,3,4)(H,5,6);1H2/t26-,27-;;/m1../s1
• InChIKey: NJAUFRHNYIJKDW-AJUXDCMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-(diphenylmethyl)-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine oxalic acid hydrate
• IUPAC Traditional name: (2R,3R)-2-(diphenylmethyl)-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine oxalic acid hydrate
• Synonyms: cis-2-(Diphenylmethyl)-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine oxalate salt; L-703,606 oxalate salt hydrate

Database IDs

• CAS Number: 351351-06-9(anhydrous)
• MDL Number: MFCD11045930
• PubChem SID: 162228500; 24278100
• PubChem CID: 25102597

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8496666
• LogD (pH = 7.4): 4.365198
• Log P: 6.4078665
• Molar Refractivity: 134.2432 cm^3
• Polarizability: 52.49808 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: soluble11 mg/mL; DMSO: >10 mg/mL; H2O: slightly soluble <2 mg/mL
• Apperance: white solid

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... TACR1(6869)

DETAILS

Sigma Aldrich - L119

Biochem/physiol Actions
Potent and selective non-peptide NK-1 tachykinin receptor antagonist.
Caution
Hygroscopic