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Compound Fr14280

CAT: 0013-GTR19270069-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19270069-01Size:1 mg
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Description
Compound Fr14280, with CAS No. 2199-52-2, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr14280 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
2199-52-2
Smiles
CCOC (=O) C1=C (C) NC (C) =C1
Molecular Formula
C9H13NO2
Molecular Weight
167.21
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate

Ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate is a member of pyrroles.

CAS Number2199-52-2
PubChem CID137482
IUPAC Nameethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
Molecular FormulaC9H13NO2
Molecular Weight167.20
XLogP1.7
Topological Polar Surface Area42.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity170
SMILES
CCOC(=O)C1=C(NC(=C1)C)C
InChI
InChI=1S/C9H13NO2/c1-4-12-9(11)8-5-6(2)10-7(8)3/h5,10H,4H2,1-3H3
InChIKey
NOCOMGOGAJYTPH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
CAS: 2199-52-2
CID: 137482
Formula: C9H13NO2
MW: 167.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight167.20
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass167.094628657
Monoisotopic Mass167.094628657
Topological Polar Surface Area42.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity170
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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