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Hercules 9908

CAT: 0013-GTR19195227-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195227-02Size:50 mg
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Description
This compound is the m- ((2-propynyloxy) methoxy) phenyl ester of methyl carbamic acid, a bioactive small molecule for research use. It serves as a potential chemical probe in pharmacological studies, with applications in both in vitro enzyme assays and in vivo model systems for investigating biological pathways.
CAS Number
18278-43-8
Smiles
O=C (OC1=CC=CC (OCOCC#C) =C1) NC
Molecular Formula
C12H13NO4
Molecular Weight
235.24
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Carbamic acid, methyl-, m-((2-propynyloxy)methoxy)phenyl ester
CAS Number18278-43-8
PubChem CID29007
IUPAC Name[3-(prop-2-ynoxymethoxy)phenyl] N-methylcarbamate
Molecular FormulaC12H13NO4
Molecular Weight235.24
XLogP1.4
Topological Polar Surface Area56.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count17
Formal Charge0
Complexity283
SMILES
CNC(=O)OC1=CC=CC(=C1)OCOCC#C
InChI
InChI=1S/C12H13NO4/c1-3-7-15-9-16-10-5-4-6-11(8-10)17-12(14)13-2/h1,4-6,8H,7,9H2,2H3,(H,13,14)
InChIKey
RZSKBLLMNZPTPM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Carbamic acid, methyl-, m-((2-propynyloxy)methoxy)phenyl ester
CAS: 18278-43-8
CID: 29007
Formula: C12H13NO4
MW: 235.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight235.24
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass235.08445790
Monoisotopic Mass235.08445790
Topological Polar Surface Area56.8 Ų
Heavy Atom Count17
Formal Charge0
Complexity283
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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