(2Z)-but-2-enedioic acid 2-(dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate

• ChemBase ID: 130756
• Molecular Formular: C26H33NO9
• Molecular Mass: 503.54152
• Monoisotopic Mass: 503.21553164
• SMILES: CCC(COC(=O)c1cc(c(c(c1)OC)OC)OC)(c1ccccc1)N(C)C.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: OC(=O)/C=C\C(=O)O.CCC(c1ccccc1)(N(C)C)COC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H29NO5.C4H4O4/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;5-3(6)1-2-4(7)8/h8-14H,7,15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: FSRLGULMGJGKGI-BTJKTKAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-but-2-enedioic acid 2-(dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: maleic acid; trimebutine
• Synonyms: 3,4,5-Trimethoxybenzoic Acid 2-(Dimethylamino)-2-phenylbutyl Ester Maleate Salt; TM-906; Cerekinon; Debridat; Digerent; Modulon; Polibutin; Spabucol; Transacalm; Trimebutine Maleate Salt; Trimebutine maleate salt; 3,4,5-三甲氧基苯甲酸 2-(二甲氨基)-2-苯基丁酯; 曲美布汀 马来酸盐

Database IDs

• CAS Number: 34140-59-5
• EC Number: 251-845-9
• MDL Number: MFCD00133874
• PubChem SID: 24900366; 162225034
• PubChem CID: 5388977

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0457101
• LogD (pH = 7.4): 2.733307
• Log P: 4.1096926
• Molar Refractivity: 108.937 cm^3
• Polarizability: 42.628212 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 122-124°C

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: DI0360000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard, for drug analysis

DETAILS

Toronto Research Chemicals - T795605

Opioid receptor agonist. Antispasmodic.

REFERENCES

• Delvaux, M., et al.: J. Int. Med. Res., 25, 225 (1997)
• Lavit, M., et al.: Arzneim.-Forsch., 50, 640 (1997)