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Metamelfalan

CAT: 0013-GTR19199959-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199959-02Size:50 mg
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Description
Metamelfalan
CAS Number
1088-80-8
Smiles
N (CCCl) (CCCl) C1=CC (C[C@@H] (C (O) =O) N) =CC=C1
Molecular Formula
C13H18Cl2N2O2
Molecular Weight
305.2
Storage Conditions
-20°C
Notes
For research use only.

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
T24453-01Metamelfalan

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