CAS 39994-75-7 Methyl L-threoninate hydrochloride (HCID 2734893)

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Basic information

CAS: 39994-75-7
Standard SMILES: COC(=O)[C@@H](N)[C@@H](C)O.Cl
InChIKey: OZSJLLVVZFTDEY-HJXLNUONSA-N
Molecular formula: C5H12ClNO3
Average molar mass: 169.61 g/mol
Monoisotopic mass: 169.05057092

Names & identifiers

Preferred name: Methyl L-threoninate hydrochloride
IUPAC: methyl (2S,3R)-2-amino-3-hydroxybutanoate;hydrochloride
English name: Methyl L-threoninate hydrochloride
Molecular formula: C5H12ClNO3
Molecular weight: 169.61

Names & synonyms

39994-75-7Methyl L-threoninate hydrochlorideL-Threonine, methyl ester, hydrochlorideMethyl L-threoninate HClEINECS 254-738-5DTXSID20193049RefChem:817827DTXCID80115540L-Threonine, methyl ester, hydrochloride (1:1)254-738-5L-Threonine methyl ester hydrochlorideH-Thr-OMe.HCl

Show more names

H-THR-OME·HCLL-Threonine Methyl Ester HClThr-ome.HClH-THR-OME HCLH-L-THR-OME HCLL-threonineamideTHREONINE-OME HCLLysine Impurity 7H-Thr-OMe·HCl(oil)

MFCD00037677(2S,3R)-methyl 2-amino-3-hydroxybutanoate hydrochlorideDL-Threonine methyl ester hydrochlorideTHREONINE METHYL ESTER HYDROCHLORIDEmethyl (2S,3R)-2-amino-3-hydroxybutanoate;hydrochloridemethyl (2S,3R)-2-amino-3-hydroxybutanoate hydrochloride[(2S,3R)-3-Hydroxy-1-methoxy-1-oxobutan-2-yl]azanium;chlorideM02985

Database identifiers

CAS: 39994-75-7
PubChem CID

Properties

Computed structural properties

Topological polar surface area: 72.6 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 104

Physicochemical properties

Melting point: 64 °C · 64 °C
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
form: Powder
color: White
Water Solubility: Soluble in water.
Sensitive: Moisture Sensitive & Hygroscopic
BRN: 3562717 · 3562717
InChI: 1S/C5H11NO3.ClH/c1-3(7)4(6)5(8)9-2;/h3-4,7H,6H2,1-2H3;1H/t3,4-;/m0./s1
InChIKey: OZSJLLVVZFTDEY-LXNQBTANSA-N
SMILES: Cl.COC(=O)[C@@H](N)C(C)O
CAS DataBase Reference: 39994 · 39994-75-7(CAS DataBase Reference)
UNSPSC Code: 12352209 · 12352209
NACRES: 26 · NA.26
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationL-Threonine, methyl ester, hydrochloride: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Safety data

F: 3-10-21
PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29225000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25-37/39-26
Storage Class: 11 - Combustible Solids
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications · 1 item

UsesL-Threonine methyl ester is a protected form of L-Threonine (T405500). L-Threonine is an essential amino acid that is commonly used as a feed and food additive. L-Threonine is produced in mass quantities by mutant Escherichia coli strains for research and food nutrition purposes. L-Threonine can be naturally found in fish and poultry, and is incorporated in some important proteins in the human body (such as hemoglobin and insulin).