CAS No.100-33-4,Pentamidine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	100-33-4
Name:	Pentamidine
Article Data:	9

Formula:	C₁₉H₂₄N₄O₂
Molecular Weight:	466.558
Synonyms:	Benzamidine,4,4'-(pentamethylenedioxy)di- (6CI,7CI,8CI);4,4'-(Pentamethylenedioxy)dibenzamidine;4,4'-Diamidino-a,w-diphenoxypentane;MP 601205;NSC 9921;Pentamidine;p,p'-(Pentamethylenedioxy)dibenzamidine;
EINECS:	202-841-0
Density:	1.2 g/cm³
Melting Point:	186 °C (dec.)
Boiling Point:	539.4 °C at 760 mmHg
Flash Point:	280 °C
Appearance:	Crystalline Solid
PSA:	118.20000
LogP:	4.48290

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Specification

The 4,4'-Diamidinodiphenoxypentane is an organic compound with the formula C₁₉H₂₄N₄O₂. The IUPAC name of this chemical is 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide. With the CAS registry number 100-33-4, it is also named as 1,5-bis(4-amidinophenoxy)pentane. The product's categories are Intermediates & Fine Chemicals; Pharmaceuticals. Besides, it is a crystalline solid, which has been widely used as a drug to treat protozoal diseases, such as malaria, amoebic dysentery and trypanosomiasis. It has also been shown to be effective for both prophylaxis of pneumocystic carinii pneumonia (PCC).

Physical properties about 4,4'-Diamidinodiphenoxypentane are: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.53; (4)ACD/LogD (pH 7.4): -0.53; (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): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 49.66 Å²; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 95.45 cm³; (15)Molar Volume: 281.4 cm³; (16)Polarizability: 37.83×10^-24cm³; (17)Surface Tension: 49.1 dyne/cm; (18)Density: 1.2 g/cm³; (19)Flash Point: 280 °C; (20)Enthalpy of Vaporization: 81.68 kJ/mol; (21)Boiling Point: 539.4 °C at 760 mmHg; (22)Vapour Pressure: 1.06E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O(c1ccc(cc1)C(=[N@H])N)CCCCCOc2ccc(C(=[N@H])N)cc2
(2)InChI: InChI=1/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
(3)InChIKey: XDRYMKDFEDOLFX-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
(5)Std. InChIKey: XDRYMKDFEDOLFX-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mammal (species unspecified)	LD50	subcutaneous	100mg/kg (100mg/kg)		Bulletin de la Societe Chimique de France. Vol. -, Pg. 376, 1968.
man	TDLo	intramuscular	28mg/kg/1W-I (28mg/kg)	KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)"	Archives of Internal Medicine. Vol. 145, Pg. 2247, 1985.
man	TDLo	parenteral	4mg/kg/3D (4mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Lancet. Vol. 246, Pg. 338, 1944.
mouse	LD50	intraperitoneal	50mg/kg (50mg/kg)		Journal of Medicinal Chemistry. Vol. 18, Pg. 794, 1975.
women	TDLo	parenteral	4mg/kg (4mg/kg)	ENDOCRINE: HYPOGLYCEMIA	Annals of Internal Medicine. Vol. 99, Pg. 128, 1983.