CAS No.56518-41-3,Brodimoprim Suppliers

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Basic Information

Molecular Structure:
CAS No.:	56518-41-3
Name:	Brodimoprim
Article Data:	5

Formula:	C₁₃H₁₅BrN₄O_2.
Molecular Weight:	339.192
Synonyms:	Brodimoprim;Hyprim;Ro 10-5970;Ro 105970;Unitrim;
EINECS:	260-238-8
Density:	1.514g/cm³
Melting Point:	225-228°
Boiling Point:	563.8°Cat760mmHg
Flash Point:	294.7°C
PSA:	96.28000
LogP:	3.17390

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Specification

The Brodimoprim, with the cas registry number 56518-41-3, has the systematic name of 5-(4-bromo-3,5-dimethoxybenzyl)pyrimidine-2,4-diamine. Its molecular fomula is C₁₃H₁₅BrN₄O_2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.12; (4)ACD/LogD (pH 7.4): 1.26; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4.86; (7)ACD/KOC (pH 5.5): 4.01; (8)ACD/KOC (pH 7.4): 96.28; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 50.72 Å²; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 81.26 cm³; (15)Molar Volume: 224 cm³; (16)Polarizability: 32.21×10^-24cm³; (17)Surface Tension: 59.4 dyne/cm; (18)Density: 1.514 g/cm³; (19)Flash Point: 294.7 °C; (20)Enthalpy of Vaporization: 84.72 kJ/mol; (21)Boiling Point: 563.8 °C at 760 mmHg; (22)Vapour Pressure: 9.85E-13 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1c(OC)cc(cc1OC)Cc2cnc(nc2N)N
(2)InChI: InChI=1/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)
(3)InChIKey: BFCRRLMMHNLSCP-UHFFFAOYAY

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	> 8gm/kg (8000mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Journal of Chemotherapy. Vol. 5, Pg. 400, 1993. Link to PubMed
mouse	LD50	intravenous	104mg/kg (104mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Journal of Chemotherapy. Vol. 5, Pg. 400, 1993. Link to PubMed
mouse	LD50	oral	1054mg/kg (1054mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Journal of Chemotherapy. Vol. 5, Pg. 400, 1993. Link to PubMed
rat	LD50	intraperitoneal	3724mg/kg (3724mg/kg)	BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Journal of Chemotherapy. Vol. 5, Pg. 400, 1993. Link to PubMed
rat	LD50	intravenous	147mg/kg (147mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Journal of Chemotherapy. Vol. 5, Pg. 400, 1993. Link to PubMed
rat	LD50	oral	2514mg/kg (2514mg/kg)	BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Journal of Chemotherapy. Vol. 5, Pg. 400, 1993. Link to PubMed