2-benzyl-4,5-dihydro-1H-imidazole hydrochloride

• ChemBase ID: 104716
• Molecular Formular: C10H13ClN2
• Molecular Mass: 196.67662
• Monoisotopic Mass: 196.07672611
• SMILES: Cl.C1CN=C(Cc2ccccc2)N1
• Canonical SMILES: c1ccc(cc1)CC1=NCCN1.Cl
• InChI: InChI=1S/C10H12N2.ClH/c1-2-4-9(5-3-1)8-10-11-6-7-12-10;/h1-5H,6-8H2,(H,11,12);1H
• InChIKey: RHTNTTODYGNRSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4,5-dihydro-1H-imidazole hydrochloride
• IUPAC Traditional name: tolazoline hydrochloride
• Synonyms: 2-benzyl-4,5-dihydro-1H-imidazole hydrochloride; Tolazoline HCl; 4,5-Dihydro-2-(phenylmethyl)-1H-imidazole Hydrochloride; Imidaline hydrochloride; Lambral; Priscoline hydrochloride; Tolazoline hydrochloride; 2-Benzyl-2-imidazoline hydrochloride; 2-Benzyl-2-imidazoline; TOLAZOLINE HYDROCHLORIDE; 2-苄基-2-咪唑啉 盐酸盐

Database IDs

• CAS Number: 59-97-2
• EC Number: 200-447-3
• MDL Number: MFCD00012693
• Merck Index: 149506
• PubChem SID: 162091985
• PubChem CID: 6048

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.20981
• LogD (pH = 7.4): -1.0758278
• Log P: 1.2036402
• Molar Refractivity: 49.0693 cm^3
• Polarizability: 18.839672 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Water
• Apperance: Pale Yellow Solid
• Melting Point: 170-172°C; 174; 174-176°C; 67 - 69°C
• Hydrophobicity(logP): 2.652

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere; Room Temperature (15-30°C)
• Storage Warning: Hygroscopic
• RTECS: NJ2350000
• European Hazard Symbols: X; Harmful (Xn)
• Risk Statements: 22-36/37/38; R:22-36/37/38
• Safety Statements: 26-36/37; S:25-26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Pharmacology Properties

• Target: Adrenergic Receptor

Product Information

• Purity: 95%; 98%; 99%
• Salt Data: Free Base; HCl

DETAILS

MP Biomedicals - 02156932

Hydrochloride
Crystalline

Toronto Research Chemicals - T535000

Αn α-adrenergic antagonist. A peripheral vasodilator.

REFERENCES

• Radwanska, A., et al.: J. Physiol. Pharmacol., 44, 73 (1993)
• Rogers, R., et al.: J. Pharm. Sci., 83, 1682 (1993)
• Prisinzano, T., et al.: Bioorg. Med. Chem. Lett., 14, 4697 (1993)
• Yoshida, D., et al.: Int. J. Pharm., 356, 181 (1993)