| CAS Number | 1311174-68-1 |
| Catalog Number | AG01EO24(AGN-PC-3H465C) |
| Chemical Name | 1-Piperazinecarboxylic acid, 4-[[4-[[2-(3,4-dihydro-3-methyl-4-oxo-1-phthalazinyl)acetyl]amino]phenyl]methyl]-, 1,1-dimethylethyl ester |
| IUPAC Name | tert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate |
| InChI | InChI=1S/C27H33N5O4/c1-27(2,3)36-26(35)32-15-13-31(14-16-32)18-19-9-11-20(12-10-19)28-24(33)17-23-21-7-5-6-8-22(21)25(34)30(4)29-23/h5-12H,13-18H2,1-4H3,(H,28,33) |
| InChI Key | GSXXTLWPQMHHDJ-UHFFFAOYSA-N |
| MDL Number | MFCD22666400 |
| Molecular Formula | C27H33N5O4 |
| Molecular Weight | 491.5820 |
| SMILES | CN1N=C(C2=CC=CC=C2C1=O)CC(=O)NC1=CC=C(C=C1)CN1CCN(CC1)C(=O)OC(C)(C)C |
| Synonyms | PH-002,
1311174-68-1,
CHEMBL2179647,
ZINC86032347,
HY-112798,
PH-002, >=98% (HPLC),
CS-0064694,
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| Complexity | 838 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 491.253g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 491.592g/mol |
| Monoisotopic Mass | 491.253g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 94.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number