2-(1H-imidazol-5-yl)(2H4)ethan-1-amine

• ChemBase ID: 169995
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1cc([nH]c1)CCN
• Canonical SMILES: NCCc1cnc[nH]1
• InChI: InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
• InChIKey: NTYJJOPFIAHURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-5-yl)(^2H₄)ethan-1-amine
• IUPAC Traditional name: 2-(3H-imidazol-4-yl)(^2H₄)ethanamine
• Synonyms: 1H-Imidazole-4-ethanamine-d4 Dihydrochloride; 2-(1H-Imidazol-4-yl)ethanamine-d4 Dihydrochloride; 2-(1H-Imidazol-4-yl)ethylamine-d4 Dihydrochloride; 4-[2-Amino(ethyl-d4)]imidazole Dihydrochloride; Ceplene-d4; Histamine-d4 Chloride; Histamine-d4 Dichloride; Histamine-d4 Hydrochloride; Histaminediium-d4 Dichloride; Peremin-d4; Histamine-α,α,β,β-d4 Dihydrochloride

Database IDs

• CAS Number: 344299-48-5
• PubChem SID: 162264127
• PubChem CID: 45039382

CALCULATED PROPERTIES

• Acid pKa: 13.501674
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.6028757
• LogD (pH = 7.4): -3.4548378
• Log P: -1.0394949
• Molar Refractivity: 32.2291 cm^3
• Polarizability: 12.34908 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White to Light Brown Solid
• Melting Point: 230-236°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - H436502

A labelled Histamine. Present in most mammalian tissues; primarily stored in mast cells and basophils. Exhibits multiple biological effects through at least 3 specific receptors. Induces bronchoconstriction and vasodilation; stimulates gastric acid secret

REFERENCES

• Dale, H.H., et al.: J. Physiol., 41, 318 (1910)
• Oosting, E., et al.: Clin. Exp. Allergy, 20, 349 (1910)
• Hill, S.J., et al.: Pharmacol. Rev., 49, 253 (1910)