Dl-histidine monohydrochloride monohydrate

C6H12ClN3O3CAS 123333-71-1209.63 g/mol

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NHNOHONH2H2OHCl
Carboxylic acidPrimary amine

Properties

Molecular formula
C6H12ClN3O3
Molar mass
209.63 g/mol
Exact mass
209.0567 Da
logP
-1.04Crippen estimate
Polar surface area
123.5 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
123333-71-1
SMILES
C1=C(NC=N1)CC(C(=O)O)N.O.Cl
InChIKey
CMXXUDSWGMGYLZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H9N3O2.ClH.H2O/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H;1H2

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Names and synonyms

1 names
  • DL-Histidine, monohydrochloride, monohydrate

Work with Dl-histidine monohydrochloride monohydrate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

L-Histidine monohydrochloride645-35-2Anhydrous, defined stereoisomer DL-Histidine hydrochloride6459-59-2Anhydrous D-Histidine hydrochloride6341-24-8Anhydrous, defined stereoisomer L-Histidine hydrochloride (1:?)1007-42-7Anhydrous, defined stereoisomer Histidine71-00-1Free base, defined stereoisomer DL-Histidine4998-57-6Free base D-Histidine351-50-8Free base, defined stereoisomer Histidine monohydrochloride monohydrate5934-29-2Defined stereoisomer

Similar compounds

H-His-NH2.2HCl71666-95-061 % similar Histidine methyl ester dihydrochloride7389-87-957 % similar N-Acetylhistidine monohydrate39145-52-356 % similar Histidylglycine2578-58-752 % similar L-Histidinol dihydrochloride1596-64-151 % similar D(+)-Histidinol dihydrochloride75614-84-551 % similar N-Acetyl-L-histidine2497-02-150 % similar Imidazoleacetic acid hydrochloride3251-69-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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