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159776-70-2

159776-70-2 Structure

159776-70-2 Structure
IdentificationBack Directory
[Name]

Melagatran
[CAS]

159776-70-2
[Synonyms]

H-319/68
Melagatran
2-(((R)-2-((S)-2-((4-Carbamimidoylbenzyl)carbamoyl)azetidin-1-yl)-1-cyclohexyl-2-oxoethyl)amino)acetic acid
2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
N-[(1R)-2-[(2S)-2-[[[[4-(Aminoiminomethyl)phenyl]methyl]amino]carbonyl]-1-azetidinyl]-1-cyclohexyl-2-oxoethyl]glycine
Glycine, N-[(1R)-2-[(2S)-2-[[[[4-(aminoiminomethyl)phenyl]methyl]amino]carbonyl]-1-azetidinyl]-1-cyclohexyl-2-oxoethyl]-
[Molecular Formula]

C22H31N5O4
[MDL Number]

MFCD00945676
[MOL File]

159776-70-2.mol
[Molecular Weight]

429.51
Chemical PropertiesBack Directory
[Melting point ]

198-200°C
[density ]

1.41±0.1 g/cm3(Predicted)
[storage temp. ]

Hygroscopic, -20°C Freezer, Under Inert Atmosphere
[solubility ]

Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
[form ]

Solid
[pka]

2.12±0.10(Predicted)
[color ]

White to Off-White
[Stability:]

Hygroscopic
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H335-H319-H315
[Precautionary statements ]

P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Hazard InformationBack Directory
[Chemical Properties]

White Solid
[Uses]

Synthetic thrombin inhibitor. Thrombin mutant anticoagulant antagonist. Antithrombotic
[Definition]

ChEBI: Melagatran is a member of the class of azetidines that is (2S)-azetidine 2-carboxylic acid in which the carboxylic acid has been converted to the amide corresponding to formal condensation with 4-(aminomethyl)benzenecarboximidamide and in which the hydrogen attached to the azetidine nitrogen is replaced by a (2R)-2-cyclohexyl-2-[(carboxymethyl)amino]acetyl group. It has a role as an anticoagulant, an EC 3.4.21.5 (thrombin) inhibitor and a serine protease inhibitor. It is a carboxamidine, a dicarboxylic acid monoamide, a non-proteinogenic alpha-amino acid, a secondary amino compound and a member of azetidines.
Spectrum DetailBack Directory
[Spectrum Detail]

Melagatran(159776-70-2)1HNMR
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