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PH-002

CAT: 0127-BUP05551-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05551-03Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1311174-68-1
Purity
=98%
Smiles
Cn1nc(CC(=O)Nc2ccc(CN3CCN(CC3)C(=O)OC(C)(C)C)cc2)c2ccccc2c1=O

Chemical Information

tert-Butyl 4-(4-(2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamido)benzyl)piperazine-1-carboxylate
CAS Number1311174-68-1
PubChem CID71451956
IUPAC Nametert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate
Molecular FormulaC27H33N5O4
Molecular Weight491.6
XLogP2.7
Topological Polar Surface Area94.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity838
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC=C(C=C2)NC(=O)CC3=NN(C(=O)C4=CC=CC=C43)C
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)
InChIKey
GSXXTLWPQMHHDJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of tert-Butyl 4-(4-(2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamido)benzyl)piperazine-1-carboxylate
CAS: 1311174-68-1
CID: 71451956
Formula: C27H33N5O4
MW: 491.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight491.6
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass491.25325455
Monoisotopic Mass491.25325455
Topological Polar Surface Area94.6 Ų
Heavy Atom Count36
Formal Charge0
Complexity838
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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