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Melphalan Impurity 26

CAT: 1299-RM-M051226-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M051226-02Size:25 mg
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CAS Number
685847-78-3
Synonyms
(S) -4- (2-amino-2-carboxyethyl) -N, N-bis (2-chloroethyl) aniline oxide
Molecular Formula
C13H18Cl2N2O3
Molecular Weight
321.2
Target Alternative Name
Melphalan
Product Name Synonym
(S) -4- (2-amino-2-carboxyethyl) -N, N-bis (2-chloroethyl) aniline oxide

Chemical Information

PX-478 Free Base
CAS Number685847-78-3
PubChem CID11234795
IUPAC Name4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide
Molecular FormulaC13H18Cl2N2O3
Molecular Weight321.20
XLogP-0.6
Topological Polar Surface Area81.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count20
Formal Charge0
Complexity304
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)[N+](CCCl)(CCCl)[O-]
InChI
InChI=1S/C13H18Cl2N2O3/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1
InChIKey
GSKQMLGAUOTSKT-LBPRGKRZSA-N
Chemical Structure
2D Structure
2D structure of PX-478 Free Base
CAS: 685847-78-3
CID: 11234795
Formula: C13H18Cl2N2O3
MW: 321.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight321.20
XLogP3-0.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass320.0694478
Monoisotopic Mass320.0694478
Topological Polar Surface Area81.4 Ų
Heavy Atom Count20
Formal Charge0
Complexity304
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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