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DBCO-NHS Ester

CAT: 0572-TRC-D194965-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D194965-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1353016-71-3
Synonyms
11,12-Didehydro-oxo-Dibenz[b,f]azocine-5(6H)-butanoic Acid 2,5-Dioxo-1-pyrrolidinyl Ester
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
O=C(CCC(=O)N1Cc2ccccc2C#Cc3ccccc13)ON4C(=O)CCC4=O
Molecular Formula
C23H18N2O5
Molecular Weight
402.4
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

DBCO-NHS Ester
CAS Number1353016-71-3
PubChem CID77078178
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate
Molecular FormulaC23H18N2O5
Molecular Weight402.4
XLogP1.7
Topological Polar Surface Area84
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity778
SMILES
C1CC(=O)N(C1=O)OC(=O)CCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42
InChI
InChI=1S/C23H18N2O5/c26-20(13-14-23(29)30-25-21(27)11-12-22(25)28)24-15-18-7-2-1-5-16(18)9-10-17-6-3-4-8-19(17)24/h1-8H,11-15H2
InChIKey
XCEBOJWFQSQZKR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DBCO-NHS Ester
CAS: 1353016-71-3
CID: 77078178
Formula: C23H18N2O5
MW: 402.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.4
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass402.12157168
Monoisotopic Mass402.12157168
Topological Polar Surface Area84 Ų
Heavy Atom Count30
Formal Charge0
Complexity778
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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