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Isobutylurea

  • Name Isobutylurea
  • EINECSN/A
  • CAS No. 592-17-6
  • Density0.959g/cm3
  • PSA55.12000
  • LogP1.40190
  • SolubilityN/A
  • Melting Point133-135°C
  • FormulaC5H12N2O
  • Boiling Point171.5 °C at 760 mmHg
  • Molecular Weight116.16
  • Flash Point57.5 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 592-17-6 (N-ISOBUTYLUREA)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data7

Isobutylurea Specification

The Urea,N-(2-methylpropyl)-, with CAS registry number 592-17-6, belongs to the following product categories: (1)Miscellaneous Reagents; (2)Intermediates. It has the systematic name of 1-(2-methylpropyl)urea. This chemical is a kind of white crystals. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C5H12N2O.

Physical properties of Urea,N-(2-methylpropyl)-: (1)ACD/LogP: 0.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.18; (4)ACD/LogD (pH 7.4): 0.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 29.94; (8)ACD/KOC (pH 7.4): 29.94; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 23.55 Å2; (13)Index of Refraction: 1.446; (14)Molar Refractivity: 32.33 cm3; (15)Molar Volume: 121 cm3; (16)Polarizability: 12.81×10-24cm3; (17)Surface Tension: 33.1 dyne/cm; (18)Density: 0.959 g/cm3; (19)Flash Point: 57.5 °C; (20)Enthalpy of Vaporization: 40.78 kJ/mol; (21)Boiling Point: 171.5 °C at 760 mmHg; (22)Vapour Pressure: 1.4 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N)NCC(C)C
(2)InChI: InChI=1/C5H12N2O/c1-4(2)3-7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
(3)InChIKey: MQBITTBZTXUIPN-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C5H12N2O/c1-4(2)3-7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
(5)Std. InChIKey: MQBITTBZTXUIPN-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo parenteral 2614mg/kg (2614mg/kg) BEHAVIORAL: GENERAL ANESTHETIC

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Journal of Pharmacology and Experimental Therapeutics. Vol. 52, Pg. 216, 1934.
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 47, 1953.

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