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76-90-4 | Mepenzolate bromide
CAS No: 76-90-4 Catalog No: AG003RGY MDL No:MFCD00079450
Product Description
Catalog Number:
AG003RGY
Chemical Name:
Mepenzolate bromide
CAS Number:
76-90-4
Molecular Formula:
C21H26BrNO3
Molecular Weight:
420.3400
MDL Number:
MFCD00079450
IUPAC Name:
(1,1-dimethylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate;bromide
InChI:
InChI=1S/C21H26NO3.BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1
InChI Key:
JRRNZNSGDSFFIR-UHFFFAOYSA-M
SMILES:
O=C(C(c1ccccc1)(c1ccccc1)O)OC1CCC[N+](C1)(C)C.[Br-]
EC Number:
200-992-7
Properties
Complexity:
432
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
419.11g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
420.347g/mol
Monoisotopic Mass:
419.11g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps). | PLoS computational biology 20111201 |
| Profiling of a prescription drug library for potential renal drug-drug interactions mediated by the organic cation transporter 2. | Journal of medicinal chemistry 20110714 |
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Structural requirements for drug inhibition of the liver specific human organic cation transport protein 1. | Journal of medicinal chemistry 20081009 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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