Histidine methyl ester dihydrochloride

C₇H₁₃Cl₂N₃O₂CAS 7389-87-9242.10 g/mol

Open in Covalent MOL file

Ester Primary amine

Properties

Molecular formula: C₇H₁₃Cl₂N₃O₂
Molar mass: 242.10 g/mol
Exact mass: 241.0385 Da
Melting point: 200–201 °C
logP: 0.30Crippen estimate
Polar surface area: 81.0 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation88.9% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H335 May cause respiratory irritation77.8% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

7389-87-9

SMILES

COC(=O)[C@@H](N)Cc1cnc[nH]1.Cl.Cl

InChIKey

DWAYENIPKPKKMV-ILKKLZGPSA-N

InChI

InChI=1S/C7H11N3O2.2ClH/c1-12-7(11)6(8)2-5-3-9-4-10-5;;/h3-4,6H,2,8H2,1H3,(H,9,10);2*1H/t6-;;/m0../s1

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Names and synonyms

6 names

L-Histidine, methyl ester, hydrochloride (1:2)
Histidine, methyl ester, dihydrochloride, L-
L-Histidine, methyl ester, dihydrochloride
(S)-Histidine methyl ester dihydrochloride
Methyl L-histidinate dihydrochloride
NSC 522221

Work with Histidine methyl ester dihydrochloride

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

L-Histidine hydrochloride (1:?)1007-42-761 % similar D-Histidine hydrochloride6341-24-861 % similar L-Histidine monohydrochloride645-35-261 % similar DL-Histidine hydrochloride6459-59-261 % similar Dl-histidine monohydrochloride monohydrate123333-71-157 % similar Histidine monohydrochloride monohydrate5934-29-257 % similar Methyl (R)-phenylalaninate hydrochloride13033-84-656 % similar Methyl 3-phenyl-DL-alaninate hydrochloride5619-07-856 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Alpha-methyl-dl-histidine dihydrochloride32381-18-3

Elsewhere

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