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Monohydroxy Melphalan hydrochloride

CAT: 0013-GTR19232319-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19232319-02Size:5 mg
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Description
Monohydroxy melphalan is a hydrolytic degradation product of the chemotherapeutic agent melphalan. This DNA alkylating agent forms DNA adducts and exhibits cytotoxic activity in vitro, such as in ML-1 leukemia cells, with an IC50 of 28.1 μg/ml. It is used in research to study alkylating agent metabolism, stability, and mechanisms of action.
CAS Number
2707535-88-2
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
N (CCCl) (CCO) C1=CC=C (C[C@@H] (C (O) =O) N) C=C1.Cl
Molecular Formula
C13H19ClN2O3?2HCl
Molecular Weight
359.68
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Monohydroxy Melphalan (hydrochloride)
CAS Number2707535-88-2
PubChem CID163332394
IUPAC Name(2S)-2-amino-3-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]propanoic acid;dihydrochloride
Molecular FormulaC13H21Cl3N2O3
Molecular Weight359.7
Topological Polar Surface Area86.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count21
Formal Charge0
Complexity271
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCO)CCCl.Cl.Cl
InChI
InChI=1S/C13H19ClN2O3.2ClH/c14-5-6-16(7-8-17)11-3-1-10(2-4-11)9-12(15)13(18)19;;/h1-4,12,17H,5-9,15H2,(H,18,19);2*1H/t12-;;/m0../s1
InChIKey
UYAOCCFUQBFMKY-LTCKWSDVSA-N
Chemical Structure
2D Structure
2D structure of Monohydroxy Melphalan (hydrochloride)
CAS: 2707535-88-2
CID: 163332394
Formula: C13H21Cl3N2O3
MW: 359.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight359.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass358.061776
Monoisotopic Mass358.061776
Topological Polar Surface Area86.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity271
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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