L-Dopa methyl ester hydrochloride

C₁₀H₁₄ClNO₄CAS 1421-65-4247.68 g/mol

Open in Covalent MOL file

Ester Phenol Primary amine

Properties

Molecular formula: C₁₀H₁₄ClNO₄
Molar mass: 247.68 g/mol
Exact mass: 247.0611 Da
Melting point: 170–171 °C
logP: 0.56Crippen estimate
Polar surface area: 92.8 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers
H361 Suspected of damaging fertility or the unborn child25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1421-65-4

SMILES

COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.Cl

InChIKey

WFGNJLMSYIJWII-FJXQXJEOSA-N

InChI

InChI=1S/C10H13NO4.ClH/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6;/h2-3,5,7,12-13H,4,11H2,1H3;1H/t7-;/m0./s1

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Names and synonyms

13 names · show all

L-Tyrosine, 3-hydroxy-, methyl ester, hydrochloride (1:1)
Alanine, 3-(3,4-dihydroxyphenyl)-, methyl ester, hydrochloride, L-
L-Tyrosine, 3-hydroxy-, methyl ester, hydrochloride
Alanine, 3-(3,4-dihydroxyphenyl)-, methyl ester, hydrochloride
3,4-Dihydroxyphenyl-L-alanine methyl ester hydrochloride
Methyl L-3-(3,4-dihydroxyphenyl)alaninate hydrochloride
Levodopa methyl ester hydrochloride
ST 41769
L-DOPA Me ester hydrochloride
(S)-Dopa methyl ester hydrochloride
3-Hydroxy-L-tyrosine methyl ester hydrochloride
(S)-Methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate hydrochloride
Melevodopa hydrochloride

Work with L-Dopa methyl ester hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl L-tyrosinate hydrochloride3417-91-270 % similar Methyl D-tyrosinate hydrochloride3728-20-970 % similar Methyl L-tyrosinate1080-06-464 % similar Methyl (R)-phenylalaninate hydrochloride13033-84-664 % similar Methyl 3-phenyl-DL-alaninate hydrochloride5619-07-864 % similar Methyl L-phenylalaninate hydrochloride7524-50-764 % similar DL-(p-Chlorophenyl)alanine methyl ester hydrochloride14173-40-163 % similar 4-Chloro-D-phenylalanine methyl ester hydrochloride33965-47-863 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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