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Metamelfalan

CAT: 0931-T24453-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T24453-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1088-80-8
Target
Others
Related Pathways
Others
Bioactivity
Metamelfalan is an alkylating nitrogen mustard with potential antineoplastic activity. It causes crosslinking of DNA, thereby preventing DNA replication and eventually cellular proliferation.
Smiles
N(CCCl)(CCCl)C1=CC(C[C@@H](C(O)=O)N)=CC=C1
Molecular Formula
C13H18Cl2N2O2
Molecular Weight
305.2
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-(Bis(2-chloroethyl)amino)-L-phenylalanine

Metamelfalan is a small molecule drug. Metamelfalan has a monoisotopic molecular weight of 304.07 Da.

CAS Number1088-80-8
PubChem CID11098767
IUPAC Name(2S)-2-amino-3-[3-[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
Complexity273
SMILES
C1=CC(=CC(=C1)N(CCCl)CCCl)C[C@@H](C(=O)O)N
InChI
InChI=1S/C13H18Cl2N2O2/c14-4-6-17(7-5-15)11-3-1-2-10(8-11)9-12(16)13(18)19/h1-3,8,12H,4-7,9,16H2,(H,18,19)/t12-/m0/s1
InChIKey
QDGAVODICPCDMU-LBPRGKRZSA-N
Chemical Structure
2D Structure
2D structure of 3-(Bis(2-chloroethyl)amino)-L-phenylalanine
CAS: 1088-80-8
CID: 11098767
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
Complexity273
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

Alternative Products

CatalogName
GTR19199959-01Metamelfalan

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