chempirical

H-His-NH2.2HCl

C6H12Cl2N4OCAS 71666-95-0227.09 g/mol

Open in Covalent MOL file
HClHClNH2OH2NNHN
Primary amine

Properties

Molecular formula
C6H12Cl2N4O
Molar mass
227.09 g/mol
Exact mass
226.0388 Da
Melting point
257–258 °C
logP
0.66Crippen estimate
Polar surface area
98.8 Ų
H-bond donors / acceptors
4 / 3
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

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

Identifiers

CAS number
71666-95-0
SMILES
Cl.Cl.N=C(O)[C@@H](N)Cc1cnc[nH]1
InChIKey
CRBYFJCXMZNLTO-XRIGFGBMSA-N
InChI
InChI=1S/C6H10N4O.2ClH/c7-5(6(8)11)1-4-2-9-3-10-4;;/h2-3,5H,1,7H2,(H2,8,11)(H,9,10);2*1H/t5-;;/m0../s1

Weigh it out

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

Names and synonyms

4 names
  • 1H-Imidazole-5-propanamide, α-amino-, hydrochloride (1:2), (αS)-
  • 1H-Imidazole-4-propanamide, α-amino-, dihydrochloride, (S)-
  • 1H-Imidazole-4-propanamide, α-amino-, dihydrochloride, (αS)-
  • (2S)-2-Amino-3-(1H-imidazol-4-yl)propanamide dihydrochloride

Work with H-His-NH2.2HCl

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:?)1007-42-766 % similar D-Histidine hydrochloride6341-24-866 % similar L-Histidine monohydrochloride645-35-266 % similar DL-Histidine hydrochloride6459-59-266 % similar Dl-histidine monohydrochloride monohydrate123333-71-161 % similar Histidine monohydrochloride monohydrate5934-29-261 % similar L-Histidinol dihydrochloride1596-64-159 % similar D-Histidine351-50-859 % similar

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

Elsewhere

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