| CAS Number | 127308-98-9 |
| Catalog Number | AG000WXF(AGN-PC-0PIIYU) |
| Chemical Name | Piperidine, 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(diphenylmethoxy)-, (3R)-, (2E)-2-butenedioate (1:1) |
| IUPAC Name | (3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine;(E)-but-2-enedioic acid |
| InChI | InChI=1S/C27H29NO3.C4H4O4/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25;5-3(6)1-2-4(7)8/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t24-;/m1./s1 |
| InChI Key | PMHKTAIGYOVZEZ-ZHWJIHCSSA-N |
| MDL Number | MFCD00870256 |
| Molecular Formula | C31H33NO7 |
| Molecular Weight | 531.5962 |
| SMILES | O=C(O)/C=C/C(O)=O.N1(CCC2=CC=C(OCO3)C3=C2)C[C@H](OC(C4=CC=CC=C4)C5=CC=CC=C5)CCC1 |
| Synonyms | ZAMIFENACIN FUMARATE,
127308-98-9,
UK 76654,
ZAMIFENACINFUMARATE,
SCHEMBL3227612,
HMS3269D09,
HMS3677H19,
AKOS024457179,
RT-016324,
B7114,
J-005480,
(R)-3-Benzhydryloxy-1-(2-benzo[1,3]dioxol-5-yl-ethyl)-piperidine fumarate,
(3R)-1-[2-(1-,3-Benzodioxol-5-yl)ethyl]-3-(diphenylmethoxy)piperidine fumarate,
Piperidine, 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(diphenylmethoxy)-, (3R)-, (2E)-2-butenedioate (1:1),
127308-82-1,
|
| Complexity | 632 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 531.226g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 531.605g/mol |
| Monoisotopic Mass | 531.226g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 106A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number