(2S)-2-amino-3-(1H-imidazol-4-yl)propan-1-ol dihydrochloride

• ChemBase ID: 134141
• Molecular Formular: C6H13Cl2N3O
• Molecular Mass: 214.09292
• Monoisotopic Mass: 213.04356741
• SMILES: c1c(nc[nH]1)C[C@@H](CO)N.Cl.Cl
• Canonical SMILES: OC[C@H](Cc1nc[nH]c1)N.Cl.Cl
• 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
• InChIKey: FRCAFNBBXRWXQA-XRIGFGBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-imidazol-4-yl)propan-1-ol dihydrochloride
• IUPAC Traditional name: L-histidinol dihydrochloride
• Synonyms: L-Histidinol dihydrochloride; β-Aminoimidazole-4-propanol dihydrochloride; (S)-2-Amino-3-(4-imidazolyl)propanol dihydrochloride; β-氨基咪唑-4-丙醇 二盐酸盐; (S)-2-氨基-3-(4-咪唑基)丙醇 二盐酸盐; L-组氨醇 二盐酸盐

Database IDs

• CAS Number: 1596-64-1
• EC Number: 216-482-2
• MDL Number: MFCD00078058
• Beilstein Number: 3914853
• PubChem SID: 24895755; 162228418; 24878009
• PubChem CID: 197743

CALCULATED PROPERTIES

• Acid pKa: 14.317252
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.8989964
• LogD (pH = 7.4): -3.1537137
• Log P: -1.3313061
• Molar Refractivity: 37.6259 cm^3
• Polarizability: 14.748323 Å^3
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~195 °C (dec.); 198-201 °C (dec.)(lit.)
• Optical Rotation: [α]19/D -2.2°, c = 2 in H2O; [α]20/D -2.8±0.5°, c = 2% in H2O

Safety Information

• RTECS: NI8260000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: -; 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... HRH1(3269)mouse ... HRH1(15465)rat ... HRH1(24448)

Product Information

• Purity: ≥98 (TLC); ≥99.0% (AT); 99%
• Empirical Formula (Hill Notation): C6H11N3O · 2HCl

DETAILS

Sigma Aldrich - H6647

Biochem/physiol Actions
组胺的前体；合成蛋白质的可逆抑制剂。
包装
10 mg in autosmp vl
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. H6647.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 859362

Biochem/physiol Actions
Precursor of histamine; reversible inhibitor of protein synthesis.

Sigma Aldrich - 53400

Biochem/physiol Actions
Precursor of histamine; reversible inhibitor of protein synthesis.