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Benzyl 2-cyclopropyl-2-hydroxyacetate

CAT: 0931-T87829-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T87829-01Size:100 mg
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CAS Number
182747-31-5
Target
ADC Linker
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
Benzyl 2-cyclopropyl-2-hydroxyacetate serves as an intermediate in the synthesis of an ADC linker. This linker, incorporating Benzyl 2-cyclopropyl-2-hydroxyacetate, can be conjugated with Exatecan and used in conjunction with antibodies (such as antibody hu2F7) [1].
Smiles
C(C(OCC1=CC=CC=C1)=O)(O)C2CC2
Molecular Formula
C12H14O3
Molecular Weight
206.24
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Benzyl 2-cyclopropyl-2-hydroxyacetate
CAS Number182747-31-5
PubChem CID67133797
IUPAC Namebenzyl 2-cyclopropyl-2-hydroxyacetate
Molecular FormulaC12H14O3
Molecular Weight206.24
XLogP1.7
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count15
Formal Charge0
Complexity217
SMILES
C1CC1C(C(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C12H14O3/c13-11(10-6-7-10)12(14)15-8-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2
InChIKey
HBEZCBDGJMYNGS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzyl 2-cyclopropyl-2-hydroxyacetate
CAS: 182747-31-5
CID: 67133797
Formula: C12H14O3
MW: 206.24
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight206.24
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass206.094294304
Monoisotopic Mass206.094294304
Topological Polar Surface Area46.5 Ų
Heavy Atom Count15
Formal Charge0
Complexity217
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes