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xylometazoline (526-36-3)

Identification
Name:xylometazoline
Synonyms:-
CAS:526-36-3
EINECS: 208-390-6
Molecular Formula: C16H24N2
Molecular Weight: 244.3752
InChI: InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
Molecular Structure: (C16H24N2) -
Properties
Flash Point: 192.2°C
Boiling Point: 394.2°Cat760mmHg
Density:1g/cm3
Specification:

The CAS register number of 2-(4-tert-Butyl-2,6-dimethylbenzyl)-4,5-dihydro-1H-imidazole is 526-36-3. It also can be called as 1H-Imidazole,2-[[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro- and the IUPAC name about this chemical is 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole. The molecular formula about this chemical is C16H24N2 and the molecular weight is 244.37. Classification code about this chemical are Cardiovascular Agents, Drug / Therapeutic Agent, Nasal decongestants, Respiratory System Agents and Vasoconstrictor Agents.

Physical properties about 2-(4-tert-Butyl-2,6-dimethylbenzyl)-4,5-dihydro-1H-imidazole are: (1)ACD/LogP: 5.26; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.26; (4)ACD/LogD (pH 7.4): 3.28; (5)ACD/BCF (pH 5.5): 58.45; (6)ACD/BCF (pH 7.4): 61.9; (7)ACD/KOC (pH 5.5): 172.96; (8)ACD/KOC (pH 7.4): 183.17; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 15.6Å2; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 76.89 cm3; (15)Molar Volume: 243.6 cm3; (16)Polarizability: 30.48x10-24cm3; (17)Surface Tension: 31.9 dyne/cm; (18)Enthalpy of Vaporization: 61.91 kJ/mol; (19)Boiling Point: 394.2 °C at 760 mmHg; (20)Vapour Pressure: 4.56E-06 mmHg at 25°C.

Uses of 2-(4-tert-Butyl-2,6-dimethylbenzyl)-4,5-dihydro-1H-imidazole: it can be used to produce 2-(4-tert-butyl-2,6-dimethyl-benzyl)-1H-imidazole at heating. This reaction will need catalyst Pd/C and solvent toluene with reaction time of 3 day(s). The yield is about 66%.

You can still convert the following datas into molecular structure:
(1)SMILES: N\1=C(\NCC/1)Cc2c(cc(cc2C)C(C)(C)C)C
(2)InChI: InChI=1/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
(3)InChIKey: HUCJFAOMUPXHDK-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
(5)Std. InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 46mg/kg (46mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 729, 1979.
mouse LD50 oral 215mg/kg (215mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 729, 1979.
mouse LD50 subcutaneous 63mg/kg (63mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 12, Pg. 971, 1962.

Flash Point: 192.2°C
Safety Data
 

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