AG00FC0T

685898-44-6 | L-Phenylalanine, 4-[bis(2-chloroethyl)oxidoaMino]-, (Hydrochloride) (1

AG00FC0T

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CAS Number	685898-44-6
Catalog Number	AG00FC0T(AGN-PC-0TT42L)
Chemical Name	L-Phenylalanine, 4-[bis(2-chloroethyl)oxidoaMino]-, (Hydrochloride) (1
IUPAC Name	4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride
InChI	InChI=1S/C13H18Cl2N2O3.2ClH/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;;/h1-4,12H,5-9,16H2,(H,18,19);2*1H/t12-;;/m0../s1
InChI Key	GIGCDIVNDFQKRA-LTCKWSDVSA-N
MDL Number	MFCD11840749
Molecular Formula	C13H22Cl4N2O3
Molecular Weight	396.1374
SMILES	O=C([C@@H](N)CC1=CC=C([N+](CCCl)([O-])CCCl)CC1)O.[H]Cl.[H]Cl
UNII	T23U22X160
Synonyms	2-amino-3-(4'-N,N-bis(2-chloroethyl)amino)phenylpropionic acid N-oxide, PX 478, PX-478, PX478 cpd, S-2-amino-3-(4'-N,N-bis(2-chloroethyl)amino)phenylpropionic acid N-oxide dihydrochloride, 685898-44-6, PX-478, PX-478 2HCl, UNII-T23U22X160, PX478, PX 478, Melphalan N-Oxide Impurity HCl, CHEMBL4061538, T23U22X160, 4-[Bis(2-chloroethyl)oxidoamino]-L-phenylalanine, PX-478 dihydrochloride, px-478-2hcl, C13H18Cl2N2O3.2ClH, SCHEMBL18548830, DTXSID00218688, 2675AH, BDBM50231387, s7612, 2-Amino-3-(4'-N,N-bis(2-chloroethyl)amino)phenylpropionic acid N-oxide, AKOS030231369, CS-5164, HY-10231, A14319, Z-3209, L-Phenylalanine, 4-(bis(2-chloroethyl)oxidoamino)-, dihydrochloride, L-Phenylalanine, 4-[bis(2-chloroethyl)oxidoaMino]-, (Hydrochloride) (1, (S)-4-(2-amino-2-carboxyethyl)-N,N-bis(2-chloroethyl)aniline oxide dihydrochloride, PX478 cpd, D06ZVO, CID11234794, C492908, 4-[(2S)-2-amino-2-carboxy-ethyl]-N,N-bis(2-chloroethyl)benzeneamine Oxide Dihydrochloride, S-2-amino-3-(4'-N,N-bis(2-chloroethyl)amino)phenylpropionic acid N-oxide dihydrochloride,

Complexity	304
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	394.02g/mol
Formal Charge	0
Heavy Atom Count	22
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	394.114g/mol
Monoisotopic Mass	392.023g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	81.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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