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Compound Fr12385

CAT: 0013-GTR19269798-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269798-02Size:5 mg
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Description
Compound Fr12385, with CAS No. 2621-78-5, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12385 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
2621-78-5
Smiles
CCOC (=O) NCc1ccccc1
Molecular Formula
C10H13NO2
Molecular Weight
179.22
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ethyl benzylcarbamate
CAS Number2621-78-5
PubChem CID75801
IUPAC Nameethyl N-benzylcarbamate
Molecular FormulaC10H13NO2
Molecular Weight179.22
XLogP1.7
Topological Polar Surface Area38.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count13
Formal Charge0
Complexity153
SMILES
CCOC(=O)NCC1=CC=CC=C1
InChI
InChI=1S/C10H13NO2/c1-2-13-10(12)11-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)
InChIKey
XSXLCQLOFRENHC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl benzylcarbamate
CAS: 2621-78-5
CID: 75801
Formula: C10H13NO2
MW: 179.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight179.22
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass179.094628657
Monoisotopic Mass179.094628657
Topological Polar Surface Area38.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity153
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

Related Products

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GTR19269797-01Compound Fr12384
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GTR19269836-01Compound Fr12755
GTR19269817-01Compound Fr12575
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GTR19269784-01Compound Fr12288
GTR19269839-01Compound Fr12765
GTR19269829-01Compound Fr12680

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