L-Histidinol dihydrochloride

C6H13Cl2N3OCAS 1596-64-1214.09 g/mol

Open in Covalent MOL file
HClHClH2NHONHN
AlcoholPrimary amine

Properties

Molecular formula
C6H13Cl2N3O
Molar mass
214.09 g/mol
Exact mass
213.0436 Da
Melting point
193–195 °C
logP
0.12Crippen estimate
Polar surface area
74.9 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 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
1596-64-1
SMILES
Cl.Cl.N[C@H](CO)Cc1cnc[nH]1
InChIKey
FRCAFNBBXRWXQA-XRIGFGBMSA-N
InChI
InChI=1S/C6H11N3O.2ClH/c7-5(3-10)1-6-2-8-4-9-6;;/h2,4-5,10H,1,3,7H2,(H,8,9);2*1H/t5-;;/m0../s1

Weigh it out

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

Names and synonyms

8 names
  • 1H-Imidazole-5-propanol, β-amino-, hydrochloride (1:2), (βS)-
  • Imidazole-4-propanol, β-amino-, dihydrochloride, L-
  • 1H-Imidazole-4-propanol, β-amino-, dihydrochloride, (S)-
  • 1H-Imidazole-4-propanol, β-amino-, dihydrochloride, (βS)-
  • L-(-)-Histidinoldihydrochloride
  • (S)-Histidinol dihydrochloride
  • (S)-2-Amino-3-(1H-imidazol-4-yl)propan-1-ol dihydrochloride
  • (2S)-2-Amino-3-(1H-imidazol-4-yl)propan-1-ol dihydrochloride

Work with L-Histidinol 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

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.

D(+)-Histidinol dihydrochloride75614-84-5Enantiomer

Similar compounds

H-His-NH2.2HCl71666-95-059 % similar L-Histidine hydrochloride (1:?)1007-42-755 % similar D-Histidine hydrochloride6341-24-855 % similar L-Histidine monohydrochloride645-35-255 % similar DL-Histidine hydrochloride6459-59-255 % similar 4-(Hydroxymethyl)imidazole hydrochloride32673-41-954 % similar Dl-histidine monohydrochloride monohydrate123333-71-151 % similar Histidine monohydrochloride monohydrate5934-29-251 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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