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ALKBH5-IN-5

CAT: 0127-BUP21140-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP21140-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
140481-05-6
Purity
=98%
Smiles
O=C1C=CC(=O)N1CCC=2C=CC=CC2OC

Chemical Information

1-(2-Methoxyphenethyl)-1H-pyrrole-2,5-dione
CAS Number140481-05-6
PubChem CID50878128
IUPAC Name1-[2-(2-methoxyphenyl)ethyl]pyrrole-2,5-dione
Molecular FormulaC13H13NO3
Molecular Weight231.25
XLogP1.4
Topological Polar Surface Area46.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count17
Formal Charge0
Complexity320
SMILES
COC1=CC=CC=C1CCN2C(=O)C=CC2=O
InChI
InChI=1S/C13H13NO3/c1-17-11-5-3-2-4-10(11)8-9-14-12(15)6-7-13(14)16/h2-7H,8-9H2,1H3
InChIKey
HIXVCNYFZONNJH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2-Methoxyphenethyl)-1H-pyrrole-2,5-dione
CAS: 140481-05-6
CID: 50878128
Formula: C13H13NO3
MW: 231.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight231.25
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass231.08954328
Monoisotopic Mass231.08954328
Topological Polar Surface Area46.6 Ų
Heavy Atom Count17
Formal Charge0
Complexity320
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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