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Melphalan

CAT: 0926-FB25047-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0926-FB25047-01Size:1 g
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CAS Number
148-82-3
Synonyms
4-[4-[Bis (2-chloroethyl) amino]-L-phenylalanine; p-Di- (2-chloroethyl) amino-L-phenylalanine; L-Phenylalanine mustard
MDL Number
MFCD00057717
Smiles
C1=CC (=CC=C1C[C@@H] (C (=O) O) N) N (CCCl) CCCl
Molecular Formula
C13H18Cl2N2O2
Molecular Weight
305.2 g/mol
Controlled
No

Chemical Information

Melphalan

Melphalan can cause cancer according to California Labor Code. It can cause developmental toxicity according to state or federal government labeling requirements.

CAS Number148-82-3
PubChem CID460612
IUPAC Name(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
Molecular FormulaC13H18Cl2N2O2
Molecular Weight305.20
XLogP-0.5
Topological Polar Surface Area66.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count19
Formal Charge0
Complexity265
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCCl)CCCl
InChI
InChI=1S/C13H18Cl2N2O2/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)/t12-/m0/s1
InChIKey
SGDBTWWWUNNDEQ-LBPRGKRZSA-N
Chemical Structure
2D Structure
2D structure of Melphalan
CAS: 148-82-3
CID: 460612
Formula: C13H18Cl2N2O2
MW: 305.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight305.20
XLogP3-0.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass304.0745332
Monoisotopic Mass304.0745332
Topological Polar Surface Area66.6 Ų
Heavy Atom Count19
Formal Charge0
Complexity265
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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