Basic information
- Standard SMILES
COC(=O)[C@@H](N)Cc1ccc(O)cc1- InChIKey
MWZPENIJLUWBSY-VIFPVBQESA-N- Molecular formula
- C10H13NO3
- Average molar mass
- 195.21 g/mol
- Monoisotopic mass
- 195.08954328
Overview
Methyl L-tyrosinate is an L-tyrosyl ester that is the methyl ester of L-tyrosine. It is a L-tyrosyl ester and a methyl ester.
Names & identifiers
- Preferred name
- Tyrosine Methyl Ester
- IUPAC
- methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
- English name
- Methyl L-tyrosinate
- Molecular formula
- C10H13NO3
- Molecular weight
- 195.22
Names & synonyms
1080-06-4Methyl L-tyrosinateTyrosine methyl esterWR2XY2Y23PCHEBI:17215DTXSID40148354RefChem:817828DTXCID2070845214-095-3L-Tyrosine methyl esterH-Tyr-OMemethyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
Show more names
DL-Tyrosine methyl esterL-Tyr-OmeTYROSINE-OMEL-Tyrosine methyltyrosinemethylesterTIMTEC-BB SBB010217
Methyl tyrosinateTyr-OMeMFCD00002392L-Tyrosine, methyl esterTyrosine, methyl ester, L-(S)-methyl 2-amino-3-(4-hydroxyphenyl)propanoateTyrosine, methyl esterMETHYL (S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPANOATE
Database identifiers
- CAS
1080-06-4- PubChem CID
- 70652
- DTXSID
DTXSID40148354- ChEMBL
CHEMBL300797- ChEBI
CHEBI:17215- UNII
- WR2XY2Y23P
- EC Number
- 214-095-3
- Nikkaji
- J5.190J
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 72.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 188
Experimental & physicochemical properties
LogP0.18
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 134 · 134-136 °C (lit.)
- alpha
- 25 · 25 º (c=2.4, CH3OH)
- Boiling point
- 331.88 °C · 331.88°C (rough estimate)
- Density
- 1.1926 · 1.1926 (rough estimate)
- refractive index
- 1.515 · 1.5150 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform, Ethyl Acetate, Methanol
- form
- Crystalline Powder or Crystals
- pka
- 7.04 · pKa 7.04±0.02(H2O t=25.0±0.1 I=0.1(NaCl) N2atmosphere) (Uncertain);9.73±0.03(H2O t=25.0±0.1 I=0.1(NaCl) N2atmosphere) (Uncertain)
- color
- White to yellow
- optical activity
- 20 · [α]20/D +26°, c = 2.4 in methanol
- Water Solubility
- Soluble in water.
- BRN
- 2372626 · 2372626
- Stability
- Stable. Incompatible with strong oxidizing agents.
- InChI
- 1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1
- InChIKey
- MWZPENIJLUWBSY-VIFPVBQESA-N
- SMILES
- COC(=O)[C@@H](N)Cc1ccc(O)cc1
- CAS DataBase Reference
- 1080 · 1080-06-4(CAS DataBase Reference)
- FDA UNII
- 2 XY2Y23P · WR2XY2Y23P
- UNSPSC Code
- 12352209 · 12352209
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29225090 · 29225090
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29225090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
UsesL-Tyrosine-induced antinociception is mediated by central .delta.-opioid receptors and by the bulbo-spinal noradrenergic system.
UsesL-Tyrosine methyl ester is used as a dehydroepiandrosterone as a sulfate acceptor
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Additional notes
DefinitionChEBI: An L-tyrosyl ester that is the methyl ester of L-tyrosine.
Related reactions
53 records
Linked notes
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