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Melphalan Impurity 31

CAT: 1299-RM-M051231-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M051231-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
17451-67-1
Synonyms
Ethyl (S) -2- (1,3-dioxoisoindolin-2-yl) -3- (4-nitrophenyl) propanoate
Molecular Formula
C19H16N2O6
Molecular Weight
368.35
Target Alternative Name
Melphalan
Product Name Synonym
Ethyl (S) -2- (1,3-dioxoisoindolin-2-yl) -3- (4-nitrophenyl) propanoate

Chemical Information

Ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CAS Number17451-67-1
PubChem CID86569
IUPAC Nameethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
Molecular FormulaC19H16N2O6
Molecular Weight368.3
XLogP3
Topological Polar Surface Area110
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity584
SMILES
CCOC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])N2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C19H16N2O6/c1-2-27-19(24)16(11-12-7-9-13(10-8-12)21(25)26)20-17(22)14-5-3-4-6-15(14)18(20)23/h3-10,16H,2,11H2,1H3
InChIKey
RVEIAMZETABDBE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CAS: 17451-67-1
CID: 86569
Formula: C19H16N2O6
MW: 368.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight368.3
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass368.10083623
Monoisotopic Mass368.10083623
Topological Polar Surface Area110 Ų
Heavy Atom Count27
Formal Charge0
Complexity584
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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