2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro(4,4,5,5-2H4)-1H-imidazole hydrochloride

• ChemBase ID: 178431
• Molecular Formular: C13H17ClN2
• Molecular Mass: 236.74048
• Monoisotopic Mass: 236.10802623
• SMILES: c12c(cccc1)CCCC2C1=NCCN1.Cl
• Canonical SMILES: C1CN=C(N1)C1CCCc2c1cccc2.Cl
• InChI: InChI=1S/C13H16N2.ClH/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13;/h1-2,4,6,12H,3,5,7-9H2,(H,14,15);1H
• InChIKey: BJORNXNYWNIWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro(4,4,5,5-^2H₄)-1H-imidazole hydrochloride
• IUPAC Traditional name: 2-(1,2,3,4-tetrahydronaphthalen-1-yl)(4,4,5,5-^2H₄)-1H-imidazole hydrochloride
• Synonyms: 4,5-Dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-imidazole-d4 Hydrochloride; Murine Plus-d4; Soothe-d4; Tetryzoline-d4 hydrochloride; Tinarhinin-d4; Tizine-d4; Tyzanol-d4; Tyzanol-d4 Hydrochloride; Tyzine-d4; Tyzine-d4 Hydrochloride; Visine-d4; Visine-d4 hydrochloride; Vislin-d4; Yxin-d4; Tetrahydrozoline-d4 Hydrochloride

Database IDs

• PubChem SID: 164234341
• PubChem CID: 57347742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.17214893
• LogD (pH = 7.4): -0.015310861
• Log P: 2.2408907
• Molar Refractivity: 61.4838 cm^3
• Polarizability: 23.558542 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Orange Solid
• Melting Point: 223-228°C (dec.)

Safety Information

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

DETAILS

Toronto Research Chemicals - T296102

An alpha agonist, causing constriction of conjunctival blood vessels. Used in over-the-counter eye drops, this compound relieves the redness left by ocular irritants.

REFERENCES

• Marrero-Ponce, Y., et al.: Bioorg. Med. Chem., 13, 2881 (2005)
• Sandri, G., et al.: Eur. J. Pharm. Biopharm., 62, 59 (2005)
• Rosenthal, R., et al.: J. Ocular Pharmacol. Ther., 22, 440 (2005)
• Sabio, S., et al.: J. App. Oral Sci., 16, 280 (2005)