CAS No.20575-76-2,Rutaecarpine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	20575-76-2
Name:	Rutaecarpine

Formula:	C₁₂H₂₆N₄O₂
Molecular Weight:	258.36
Synonyms:	Urea,1,1'-hexamethylenebis[3,3-dimethyl- (8CI);NSC 255317;
Density:	1.021 g/cm³
Boiling Point:	512.323 °C at 760 mmHg
Flash Point:	263.644 °C
PSA:	64.68000
LogP:	1.87100

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Specification

The CAS register number of Urea, 1,1'-hexamethylenebis(3,3-dimethyl- is 20575-76-2. It also can be called as N,N''-1,6-Hexanediylbis[N',N'-dimethylurea] and the IUPAC name about this chemical is 3-[6-(dimethylcarbamoylamino)hexyl]-1,1-dimethylurea. The molecular formula about this chemical is C₁₂H₂₆N₄O₂and the molecular weight is 258.36.

Physical properties about Urea, 1,1'-hexamethylenebis(3,3-dimethyl- are: (1)ACD/LogP: 0.96; (2)ACD/LogD (pH 5.5): 0.96; (3)ACD/LogD (pH 7.4): 0.96; (4)ACD/BCF (pH 5.5): 3.18; (5)ACD/BCF (pH 7.4): 3.18; (6)ACD/KOC (pH 5.5): 79.7; (7)ACD/KOC (pH 7.4): 79.7; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 47.1Å²; (12)Index of Refraction: 1.483; (13)Molar Refractivity: 72.33 cm³; (14)Molar Volume: 252.9 cm³; (15)Polarizability: 28.67x10^-24cm³; (16)Surface Tension: 37.7 dyne/cm; (17)Flash Point: 263.6 °C; (18)Enthalpy of Vaporization: 78.35 kJ/mol; (19)Boiling Point: 512.3 °C at 760 mmHg; (20)Vapour Pressure: 1.31E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N(C)C)NCCCCCCNC(=O)N(C)C
(2)InChI: InChI=1/C12H26N4O2/c1-15(2)11(17)13-9-7-5-6-8-10-14-12(18)16(3)4/h5-10H2,1-4H3,(H,13,17)(H,14,18)
(3)InChIKey: JZGGZNWADMJJCC-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C12H26N4O2/c1-15(2)11(17)13-9-7-5-6-8-10-14-12(18)16(3)4/h5-10H2,1-4H3,(H,13,17)(H,14,18)
(5)Std. InChIKey: JZGGZNWADMJJCC-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	320mg/kg (320mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03996,