(2E)-but-2-enedioic acid; 2-{2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine

• ChemBase ID: 131854
• Molecular Formular: C25H30ClNO5
• Molecular Mass: 459.9624
• Monoisotopic Mass: 459.18125075
• SMILES: CC(c1ccccc1)(c1ccc(cc1)Cl)OCCC1CCCN1C.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)(OCCC1CCCN1C)C.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: PMGQWSIVQFOFOQ-WLHGVMLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-enedioic acid; 2-{2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine
• IUPAC Traditional name: clemastine; fumaric acid
• Synonyms: Clemastine fumarate salt

Database IDs

• CAS Number: 14976-57-9
• EC Number: 239-055-2
• MDL Number: MFCD00137486
• PubChem SID: 162226131; 24278344
• PubChem CID: 9868848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5297673
• LogD (pH = 7.4): 2.7880056
• Log P: 4.923333
• Molar Refractivity: 101.6476 cm^3
• Polarizability: 39.855114 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UY0704600
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

Sigma Aldrich - C8903

Biochem/physiol Actions
H1 histamine receptor antagonist.