chempirical

Histidine methyl ester dihydrochloride

C7H13Cl2N3O2CAS 7389-87-9242.10 g/mol

Open in Covalent MOL file
OOH2NNHNHClHCl
EsterPrimary 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 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

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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Type any one amount. The others follow from the molar mass.

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

D-Histidine hydrochloride6341-24-861 % similar DL-Histidine hydrochloride6459-59-261 % similar Dl-histidine monohydrochloride monohydrate123333-71-157 % similar L-Histidine hydrochloride monohydrate5934-29-257 % similar Methyl (R)-phenylalaninate hydrochloride13033-84-656 % similar (±)-Phenylalanine methyl ester hydrochloride5619-07-856 % similar Methyl L-phenylalaninate hydrochloride7524-50-756 % similar D-Histidine351-50-855 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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