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Desmethyl Acridinium C2 NHS Ester

CAT: 0572-TRC-D290700-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D290700-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
87198-87-6
Hazard Statement
No Data Available
Smiles
O=C(CCc1ccc(OC(=O)c2c3ccccc3nc4ccccc24)cc1)ON5C(=O)CCC5=O
Molecular Formula
C27 H20 N2 O6
Molecular Weight
468.46
InChI
InChI=1S/C27H20N2O6/c30-23-14-15-24(31)29(23)35-25(32)16-11-17-9-12-18(13-10-17)34-27(33)26-19-5-1-3-7-21(19)28-22-8-4-2-6-20(22)26/h1-10,12-13H,11,14-16H2
Additionnal Information
IUPAC name: [4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] acridine-9-carboxylate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-(3-((2,5-Dioxopyrrolidin-1-yl)oxy)-3-oxopropyl)phenyl acridine-9-carboxylate
CAS Number87198-87-6
PubChem CID46781148
IUPAC Name[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] acridine-9-carboxylate
Molecular FormulaC27H20N2O6
Molecular Weight468.5
XLogP4.1
Topological Polar Surface Area103
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count35
Formal Charge0
Complexity784
SMILES
C1CC(=O)N(C1=O)OC(=O)CCC2=CC=C(C=C2)OC(=O)C3=C4C=CC=CC4=NC5=CC=CC=C53
InChI
InChI=1S/C27H20N2O6/c30-23-14-15-24(31)29(23)35-25(32)16-11-17-9-12-18(13-10-17)34-27(33)26-19-5-1-3-7-21(19)28-22-8-4-2-6-20(22)26/h1-10,12-13H,11,14-16H2
InChIKey
GBOJMSAFBYZBOM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(3-((2,5-Dioxopyrrolidin-1-yl)oxy)-3-oxopropyl)phenyl acridine-9-carboxylate
CAS: 87198-87-6
CID: 46781148
Formula: C27H20N2O6
MW: 468.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight468.5
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass468.13213636
Monoisotopic Mass468.13213636
Topological Polar Surface Area103 Ų
Heavy Atom Count35
Formal Charge0
Complexity784
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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