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| CAS No.: | 100-33-4 |
|---|---|
| Name: | Pentamidine |
| Molecular Structure: | |
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| 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. |