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Coumarin-C2-exo-BCN

CAT: 0804-HY-156305-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-156305-01Size:5 mg
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Description
Coumarin-C2-exoBCN is a dye derivative of Coumarin. Coumarin-C2-exoBCN contains the lyophilic bidentate macrocyclic ligand exo-BCN, which can further synthesize macrocyclic complexes. In click chemistry, exo-BCN can react with molecules containing azide groups to generate stable triazoles under catalyst-free conditions.
CAS Number
2488174-17-8
UNSPSC
12171500
Target
Fluorescent Dye
Type
Dye Reagents
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/coumarin-c2-exo-bcn.html
Purity
95.70
Solubility
DMSO : 18.18 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(C1=CC2=CC=C(N(CC)CC)C=C2OC1=O)NCCNC(OC[C@@H]3[C@]4([H])[C@@]3([H])CCC#CCC4)=O
Molecular Formula
C27H33N3O5
Molecular Weight
479.57
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, protect from light)
Scientific Category
Dye Reagents
Clinical Information
No Development Reported

Chemical Information

Coumarin-C2-exo-BCN
CAS Number2488174-17-8
PubChem CID168445204
IUPAC Name[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethyl]carbamate
Molecular FormulaC27H33N3O5
Molecular Weight479.6
XLogP4.9
Topological Polar Surface Area97
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity881
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)NCCNC(=O)OCC3[C@H]4[C@@H]3CCC#CCC4
InChI
InChI=1S/C27H33N3O5/c1-3-30(4-2)19-12-11-18-15-22(26(32)35-24(18)16-19)25(31)28-13-14-29-27(33)34-17-23-20-9-7-5-6-8-10-21(20)23/h11-12,15-16,20-21,23H,3-4,7-10,13-14,17H2,1-2H3,(H,28,31)(H,29,33)/t20-,21+,23?
InChIKey
LUYLWVCNHATAEN-TYABSZSSSA-N
Chemical Structure
2D Structure
2D structure of Coumarin-C2-exo-BCN
CAS: 2488174-17-8
CID: 168445204
Formula: C27H33N3O5
MW: 479.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.6
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass479.24202116
Monoisotopic Mass479.24202116
Topological Polar Surface Area97 Ų
Heavy Atom Count35
Formal Charge0
Complexity881
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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