| CAS Number | 1256633-30-3 |
| Catalog Number | AG000OB9(AGN-PC-0WADPR) |
| Chemical Name | Methyl 2-(4-Benzylpiperazino)-5-fluorobenzoate |
| IUPAC Name | methyl 2-(4-benzylpiperazin-1-yl)-5-fluorobenzoate |
| InChI | InChI=1S/C19H21FN2O2/c1-24-19(23)17-13-16(20)7-8-18(17)22-11-9-21(10-12-22)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3 |
| InChI Key | AGPAGDTZNRMSLV-UHFFFAOYSA-N |
| MDL Number | MFCD18070990 |
| Molecular Formula | C19H21FN2O2 |
| Molecular Weight | 328.3806 |
| SMILES | COC(=O)C1=CC(F)=CC=C1N1CCN(CC2=CC=CC=C2)CC1 |
| Synonyms | Methyl 2-(4-Benzylpiperazino)-5-fluorobenzoate,
1256633-30-3,
Methyl2-(4-Benzylpiperazino)-5-fluorobenzoate,
KS-00000BIB,
6912AJ,
MFCD18070990,
ZINC90513241,
AKOS024256416,
TRA0008875,
AS-32512,
SY011015,
DB-062396,
TC-308407,
FT-0749738,
MFCD18070990 (95%),
Z-4104,
Benzoic acid, 5-fluoro-2-[4-(phenylmethyl)-1-piperazinyl]-, methyl ester,
C19H21FN2O2,
7583-53-1,
|
| Complexity | 406 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 328.159g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 328.387g/mol |
| Monoisotopic Mass | 328.159g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 32.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number