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| CAS No.: | 54533-86-7 |
|---|---|
| Name: | Nizofenone |
| Molecular Structure: | |
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| Formula: | C25H25ClN4O7 |
| Molecular Weight: | 528.949 |
| Synonyms: | Nizofenone Fumarate |
| Melting Point: | 157-158℃ |
| Boiling Point: | 609.7 °C at 760 mmHg |
| Flash Point: | 322.5 °C |
| PSA: | 83.95000 |
| LogP: | 5.02990 |
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Specification
The Nizofenone fumarate, with the CAS registry number 54533-86-7, is also known as NSC 315856. This chemical's molecular formula is C25H25ClN4O7 and molecular weight is 528.141177. Its IUPAC name is called (E)-but-2-enedioic acid; (2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone. This chemical's classification codes are Drug / Therapeutic Agent and Reproductive Effect.
Physical properties of Nizofenone fumarate: (1)ACD/LogP: 4.25; (2)ACD/LogD (pH 5.5): 1.43; (3)ACD/LogD (pH 7.4): 2.98; (4)ACD/BCF (pH 5.5): 1.5; (5)ACD/BCF (pH 7.4): 54.35; (6)ACD/KOC (pH 5.5): 7.35; (7)ACD/KOC (pH 7.4): 266.02; (8)#H bond acceptors: 7; (9)#Freely Rotating Bonds: 8 ; (10)Flash Point: 322.5 °C; (11)Enthalpy of Vaporization: 90.56 kJ/mol; (12)Boiling Point: 609.7 °C at 760 mmHg; (13)Vapour Pressure: 8.3E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)\C=C\C(=O)O.Clc1ccccc1C(=O)c3cc([N+]([O-])=O)ccc3n2ccnc2CN(CC)CC
(2)InChI: InChI=1/C21H21ClN4O3.C4H4O4/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22;5-3(6)1-2-4(7)8/h5-13H,3-4,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
(3)InChIKey: JDQAUUIBFFFOOV-WLHGVMLRBG
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 220mg/kg (220mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 233, Pg. 136, 1978. | |
| mouse | LD50 | intravenous | 62mg/kg (62mg/kg) | SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: ATAXIA | Oyo Yakuri. Pharmacometrics. Vol. 30, Pg. 627, 1985. |
| mouse | LD50 | oral | 495mg/kg (495mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: ATAXIA | Oyo Yakuri. Pharmacometrics. Vol. 30, Pg. 627, 1985. |
| mouse | LD50 | subcutaneous | 270mg/kg (270mg/kg) | LIVER: OTHER CHANGES SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Oyo Yakuri. Pharmacometrics. Vol. 30, Pg. 627, 1985. |
| rat | LD50 | intraperitoneal | 300mg/kg (300mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 233, Pg. 136, 1978. | |
| rat | LD50 | intravenous | 63mg/kg (63mg/kg) | SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Oyo Yakuri. Pharmacometrics. Vol. 30, Pg. 627, 1985. |
| rat | LD50 | oral | 1580mg/kg (1580mg/kg) | LIVER: OTHER CHANGES SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Oyo Yakuri. Pharmacometrics. Vol. 30, Pg. 627, 1985. |
| rat | LD50 | subcutaneous | 1629mg/kg (1629mg/kg) | LIVER: OTHER CHANGES | Oyo Yakuri. Pharmacometrics. Vol. 30, Pg. 627, 1985. |