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

• ChemBase ID: 102510
• Molecular Formular: C6H13Cl2N3O
• Molecular Mass: 214.09292
• Monoisotopic Mass: 213.04356741
• SMILES: Cl.Cl.NC(CO)Cc1c[nH]cn1
• Canonical SMILES: OCC(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
• InChIKey: FRCAFNBBXRWXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1H-imidazol-4-yl)propan-1-ol dihydrochloride
• IUPAC Traditional name: 2-amino-3-(1H-imidazol-4-yl)propan-1-ol dihydrochloride
• Synonyms: β-Aminoimidazole-4-propanol dihydrochloride; (S)-2-Amino-3-(4-imidazolyl)propanol dihydrochloride; L-HISTIDINOL DIHYDROCHLORIDE

Database IDs

• CAS Number: 1596-64-1
• EC Number: 216-482-2
• PubChem SID: 162088448
• PubChem CID: 22386118

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

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: NI8260000

DETAILS

MP Biomedicals - 02101948

Dihydrochloride
Crystalline
Powerful, reversible inhibitor of protein synthesis. A normal precursor of procaryotes and eucaryotes.

REFERENCES

• J. Bio. Chem. , 26 : 3854, (1972).