3-Fluoro-D-phenylalanine methyl ester hydrochloride
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3-Fluoro-D-phenylalanine methyl ester hydrochloride

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Category
D-Amino Acids
Catalog number
BAT-007835
CAS number
201479-09-6
Molecular Formula
C10H12FNO2·HCl
Molecular Weight
233.67
3-Fluoro-D-phenylalanine methyl ester hydrochloride
IUPAC Name
methyl (2R)-2-amino-3-(3-fluorophenyl)propanoate;hydrochloride
Synonyms
D-Phe(3-F)-OMe HCl; m-Fluoro-D-Phe-OMe HCl; (R)-2-Amino-3-(3-fluorophenyl)propionic acid methyl ester hydrochloride; METHYL 3-(3-FLUOROPHENYL)-D-ALANINE HCl; H-M-FLUORO-D-PHE-OME HCl; H-M-FLUORO-D-PHE-OME HYDROCHLORIDE; (R)-Methyl 2-amino-3-(3-fluorophenyl)propanoate hydrochloride; SCHEMBL75361; D-Phenylalanine,3-fluoro-,methyl ester,hydrochloride(1:1); Methyl 3-fluoro-D-phenylalaninate-hydrogen chloride; D-Phenylalanine, 3-fluoro-, methyl ester, hydrochloride (1:1); Methyl (2R)-2-amino-3-(3-fluorophenyl)propanoate hydrochloride
Related CAS
756458-80-7 (free base)
Purity
97%
Density
g/cm3
Boiling Point
299.1 °C at 760 mmHg
Storage
Store at 2-8 °C
InChI
InChI=1S/C10H12FNO2.ClH/c1-14-10(13)9(12)6-7-3-2-4-8(11)5-7;/h2-5,9H,6,12H2,1H3;1H/t9-;/m1./s1
InChI Key
LIYCRVHARXGJKA-SBSPUUFOSA-N
Canonical SMILES
COC(=O)C(CC1=CC(=CC=C1)F)N.Cl
1. cis-(9S,10S)-Methyl 1-propyl-1,2,3,4-tetra-hydro-β-carboline-3-carboxyl-ate
Samina Alam, Mashooda Hasan, Sadaf Saeed, Andreas Fischer, Naeema Khan Acta Crystallogr Sect E Struct Rep Online. 2008 Jan 4;64(Pt 2):o361. doi: 10.1107/S1600536807066020.
The title compound, C(16)H(20)N(2)O(2), was synthesized from (S)-tryptophan methyl ester hydro-chloride and butyraldehyde. The absolute configuration 9S,10S was assigned on the basis of the unchanging chirality of the C9 centre. The NH group of the indole ring is involved in inter-molecular N-H⋯O hydrogen bonding, while the NH group of the six-membered ring is not. This latter ring has a half-chair conformation.
2. Analysis of 4-methyl-piperazine-1-carbodithioic acid 3-cyano-3,3-diphenyl-propyl ester hydrochloride and its major metabolites in rat plasma and tissues by LC-MS/MS
Xiaomei Jiang, Xiaomei Ling, Fangbin Han, Runtao Li, Jingrong Cui J Sep Sci. 2007 Aug;30(13):2080-5. doi: 10.1002/jssc.200700081.
4-Methyl-piperazine-1-carbodithioic acid 3-cyano-3,3-diphenylpropyl ester hydrochloride (TM-208) is a newly synthesized compound, which has shown excellent in vivo and in vitro anticancer activity and low toxicity. To investigate the metabolism of TM-208 in rats, in the present study, we administered TM-208 orally to rats and analyzed its metabolites existing in rat plasma and central tissues by LC-MS/MS. Rat plasma and tissue samples were collected before or after a single oral dose (250 mg/kg) of TM-208, then the analytes were extracted from samples by liquid-liquid extraction and analyzed using LC-MS/MS. The structures of proposed metabolites were elucidated according to the rules of drug metabolism and disposition in vivo and the characteristic fragmentation behaviors of TM-208 in ESI-ITMS(n). Five metabolites (M1-M5) were tentatively or assuredly identified: (2-amino-ethyl)-dithiocarbamic acid 3-cyano-3,3-diphenyl-propyl ester (M1), (2-methylamino-ethyl)-dithiocarbamic acid 3-cyano-3,3-diphenyl-propyl ester (M2), 4-methyl-piperazine-1-carbothioic acid S-(3-cyano-3,3-diphenyl-propyl) ester (M3), piperazine-1-carbodithioic acid 3-cyano-3,3-diphenylpropyl ester (M4), and sulfine of (4-methyl-piperazine-1-carbodithioic acid 3-cyano-3,3-diphenylpropyl ester) (M5).
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