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Melphalan-d8 Monohydrochloride

CAT: 0572-TRC-M216903-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M216903-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1217854-43-7
Synonyms
4-[Bis(2-chloroethyl)amino]-L-phenylalanine-d8 Monohydrochloride; p-Di-(2-chloroethyl)amino-L-phenylalanine-d8 Monohydrochloride; L-Phenylalanine Mustard-d8 Monohydrochloride; Melfalan-d8 Monohydrochloride;
Hazard Statement
Fatal if swallowed; UN number: UN2811; Packing Group: II
Smiles
[2H]C(C([2H])(Cl)[2H])(N(C([2H])(C([2H])(Cl)[2H])[2H])C1=CC=C(C[C@H](N)C(O)=O)C=C1)[2H].Cl
Molecular Formula
C13H10D8Cl2N2O2 . HCl
Molecular Weight
349.71
InChI
InChI=1S/C13H18Cl2N2O2.ClH/c14-5-7-17(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);1H/t12-;/m0./s1/i5D2,6D2,7D2,8D2;
Additionnal Information
IUPAC name: (S)-2-amino-3-(4-(bis(2-chloroethyl-1,1,2,2-d4)amino)phenyl)propanoic acid hydrochloride
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Melphalan-d8 Dihydrochloride
CAS Number1217854-43-7
PubChem CID46782118
IUPAC Name(2S)-2-amino-3-[4-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]phenyl]propanoic acid;hydrochloride
Molecular FormulaC13H19Cl3N2O2
Molecular Weight349.7
Topological Polar Surface Area66.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count20
Formal Charge0
Complexity265
SMILES
[2H]C([2H])(C([2H])([2H])Cl)N(C1=CC=C(C=C1)C[C@@H](C(=O)O)N)C([2H])([2H])C([2H])([2H])Cl.Cl
InChI
InChI=1S/C13H18Cl2N2O2.ClH/c14-5-7-17(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);1H/t12-;/m0./s1/i5D2,6D2,7D2,8D2;
InChIKey
OUUYBRCCFUEMLH-GTGANALVSA-N
Chemical Structure
2D Structure
2D structure of Melphalan-d8 Dihydrochloride
CAS: 1217854-43-7
CID: 46782118
Formula: C13H19Cl3N2O2
MW: 349.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass348.101425
Monoisotopic Mass348.101425
Topological Polar Surface Area66.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity265
Isotope Atom Count8
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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sc-218688Melphalan-d8 Monohydrochloride
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