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4331-0219

CAT: 0013-GTR19270244-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19270244-01Size:1 mg
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Description
4331-0219 is a high-purity biochemical reagent with CAS number 56617-44-8, suitable for biochemical experiments and drug synthesis research.
CAS Number
56617-44-8
Purity
99.47% (May vary between batches)
Smiles
CC1=C (C=CC=C1) N1CC (CC1=O) C (O) =O
Molecular Formula
C12H13NO3
Molecular Weight
219.24
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1-(2-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CAS Number56617-44-8
PubChem CID2911975
IUPAC Name1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
Molecular FormulaC12H13NO3
Molecular Weight219.24
XLogP0.9
Topological Polar Surface Area57.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity303
SMILES
CC1=CC=CC=C1N2CC(CC2=O)C(=O)O
InChI
InChI=1S/C12H13NO3/c1-8-4-2-3-5-10(8)13-7-9(12(15)16)6-11(13)14/h2-5,9H,6-7H2,1H3,(H,15,16)
InChIKey
GWCVJEVNUIDHPH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CAS: 56617-44-8
CID: 2911975
Formula: C12H13NO3
MW: 219.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight219.24
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass219.08954328
Monoisotopic Mass219.08954328
Topological Polar Surface Area57.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity303
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

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