(2Z)-but-2-enedioic acid 3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl propanoate

• ChemBase ID: 130775
• Molecular Formular: C25H31NO6
• Molecular Mass: 441.51674
• Monoisotopic Mass: 441.21513772
• SMILES: CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CNC.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: OC(=O)/C=C\C(=O)O.CNCC(C(c1ccccc1)(Cc1ccccc1)OC(=O)CC)C
• InChI: InChI=1S/C21H27NO2.C4H4O4/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18;5-3(6)1-2-4(7)8/h5-14,17,22H,4,15-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: HCQPFYNZJNOOKN-BTJKTKAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-but-2-enedioic acid 3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl propanoate
• IUPAC Traditional name: maleic acid; norpropoxyphene
• Synonyms: α-[1-Methyl-2-(methylamino)ethyl]-α-phenylbenzeneethanol Propanoate Ester (2Z)-2-Butenedioate Salt; Nor Propoxyphene Maleate Salt; D-Norpropoxyphene maleate salt; 1,2-二苯基-3-甲基-4-(甲胺基)-2-丁基丙酸酯; D-去甲丙氧芬 马来酸盐

Database IDs

• CAS Number: 38910-73-5
• MDL Number: MFCD00079481
• PubChem SID: 162225053
• PubChem CID: 45040128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2929844
• LogD (pH = 7.4): 1.8744295
• Log P: 4.5191073
• Molar Refractivity: 97.5859 cm^3
• Polarizability: 38.82002 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 144-147°C

Safety Information

• Storage Condition: -20°C Freezer
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

Toronto Research Chemicals - N825700

The analgetic metabolite of Propoxyphene (P831500).

REFERENCES

• Wu, C., et al.: Exp. Physiol., 82, 261 (1997)
• Taylor, R., et al.: Clin. Chem., 48, 1511 (1997)
• Tagliacozzi, D., et al.: Clin. Chem. Lab. Med., 41, 1633 (1997)