1H-Imidazole-5-methanol,2-butyl- (68283-19-2)

The 2-Butyl-5-hydroxymethylimidazole, with the CAS registry number 68283-19-2, has the systematic name of (2-butyl-1H-imidazol-5-yl)methanol. It belongs to the following product categories: Pharmacetical; Heterocyclic Compounds; Heterocycles. The molecular formula of the chemical is C₈H₁₄N₂O.

The characteristics of 2-Butyl-5-hydroxymethylimidazole are as followings: (1)ACD/LogP: 0.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.68; (4)ACD/LogD (pH 7.4): -0.21; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 14.21; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 27.05 Å²; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 44.04 cm³; (15)Molar Volume: 140.6 cm³; (16)Polarizability: 17.46×10^-24cm³; (17)Surface Tension: 48.3 dyne/cm; (18)Density: 1.096 g/cm³; (19)Flash Point: 183.1 °C; (20)Enthalpy of Vaporization: 66.16 kJ/mol; (21)Boiling Point: 379.2 °C at 760 mmHg; (22)Vapour Pressure: 2E-06 mmHg at 25°C.

Preparation of 2-Butyl-5-hydroxymethylimidazole: This chemical can be prepared by 1,3-dihydroxy-propan-2-one and pentanamidine hydrochloride. The reaction will need reagent NH₃(gas), and the Reaction pressure 2327.2 Pa. And the yield is about 16%. 

Uses of 2-Butyl-5-hydroxymethylimidazole: It can be used to produce (2-butyl-5-iodo-3H-imidazol-4-yl)-methanol. This reaction will need reagent N-iodosuccinimide, and the menstruum dioxane and 2-methoxy-ethanol. The reaction time is 2 hours with temperature of 45°C, and the yield is about 86%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OCc1cnc(n1)CCCC
(2)InChI: InChI=1/C8H14N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5,11H,2-4,6H2,1H3,(H,9,10)
(3)InChIKey: UZKBZGAMRJRWLR-UHFFFAOYAT