Histidine monohydrochloride monohydrate

C₆H₁₂ClN₃O₃CAS 5934-29-2209.63 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine

Properties

Molecular formula: C₆H₁₂ClN₃O₃
Molar mass: 209.63 g/mol
Exact mass: 209.0567 Da
Melting point: 251–252 °C (decomposes)
logP: -1.04Crippen estimate
Polar surface area: 123.5 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation11.1% of notifiers
H319 Causes serious eye irritation44.4% of notifiers

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

5934-29-2

SMILES

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

InChIKey

CMXXUDSWGMGYLZ-XRIGFGBMSA-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/t5-;;/m0../s1

Weigh it out

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

Names and synonyms

5 names

L-Histidine hydrochloride monohydrate
L-Histidine, hydrochloride, hydrate (1:1:1)
Histidine, monohydrochloride, monohydrate, L-
L-Histidine, monohydrochloride, monohydrate
L-Histidine monohydrate monohydrochloride

Work with 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.

DL-Histidine hydrochloride6459-59-2Anhydrous, stereo not defined D-Histidine hydrochloride6341-24-8Anhydrous, enantiomer L-Histidine monohydrochloride645-35-2Anhydrous L-Histidine hydrochloride (1:?)1007-42-7Anhydrous Histidine71-00-1Free base DL-Histidine4998-57-6Free base, stereo not defined D-Histidine351-50-8Free base, enantiomer Dl-histidine monohydrochloride monohydrate123333-71-1Stereo not defined

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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