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Thalidomide-NH-CH2-COOH TFA

CAT: 0127-BUP08495-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08495-01Size:5 mg
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CAS Number
2377032-39-6
Purity
=95%
Smiles
OC(=O)C(F)(F)F.OC(=O)CNc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12

Chemical Information

2-{[2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]amino}acetic acid, trifluoroacetic acid
CAS Number2377032-39-6
PubChem CID145913609
IUPAC Name2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC17H14F3N3O8
Molecular Weight445.3
Topological Polar Surface Area170
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity702
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCC(=O)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C15H13N3O6.C2HF3O2/c19-10-5-4-9(13(22)17-10)18-14(23)7-2-1-3-8(12(7)15(18)24)16-6-11(20)21;3-2(4,5)1(6)7/h1-3,9,16H,4-6H2,(H,20,21)(H,17,19,22);(H,6,7)
InChIKey
DVLANAHULWVZNM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-{[2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]amino}acetic acid, trifluoroacetic acid
CAS: 2377032-39-6
CID: 145913609
Formula: C17H14F3N3O8
MW: 445.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Exact Mass445.07329890
Monoisotopic Mass445.07329890
Topological Polar Surface Area170 Ų
Heavy Atom Count31
Formal Charge0
Complexity702
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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