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CAS No.: | 76963-41-2 |
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Name: | Nizatidine |
Molecular Structure: | |
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Formula: | C12H21N5O2S2 |
Molecular Weight: | 331.463 |
Synonyms: | Niatidine;Nizatidine (JAN/USP);1,1-Ethenediamine; N-[2-[(dimethylamino) Mythyl]-4- Thiazolyl] Methyl] Ethyl]-Nmethyl-,2-nitro;Naxidine;Tazac;1,1-Ethenediamine, N-(2-(((2-((dimethylamino)methyl)-4-thiazolyl)methyl)thio)ethyl)-N-methyl-2-nitro-;Cronizat;Panaxid;1,1-Ethenediamine,N-[2-[[[2-[(dimethylamino)- methyl]-4-thiazolyl]methyl]thio]ethyl]-N'- methyl-2-nitro-;Nizatidina [Spanish];Antizid;Ulcosol;ZE-101;LY 139037;Axid (TN);Zanizal;1,1-Ethenediamine, N-(2-(((2-((dimethylamino)methyl)-4-thiazoly)methyl)thio)ethyl)-N-methyl-2-nitro-;Calmaxid;Ulxid;Splendil ER;Nizatidinum [Latin];Galitidin;N-(4-(6-Methylamino-7-nitro-2-thia-5-aza-6-hepten-1-yl)-2-thiazolylmethyl)-N,N-dimethylamin;Nizatidine [USAN:BAN:INN:JAN];Distaxid; |
EINECS: | 627-310-4 |
Density: | 1.249 g/cm3 |
Melting Point: | 130-132 °C |
Boiling Point: | 478.162 °C at 760 mmHg |
Flash Point: | 242.984 °C |
Solubility: | 21.4g/L(temperature not stated) |
Appearance: | White crystalline powder |
Hazard Symbols: |
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Risk Codes: | 22 |
Safety: | 36 |
PSA: | 139.55000 |
LogP: | 2.62750 |
2-methylamino-2-methylthio-1-nitroethene
4-[[(2-aminoethyl)thio]-methyl]-N,N-dimethyl-2-thiazolemethanamine
nizatidine
Conditions | Yield |
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In water at 20 - 35℃; for 8h; | 81% |
In water at 30℃; Temperature; | 80.6% |
4-Hydroxy-4-(chloromethyl)-2-<(dimethylamino)methyl>thiazoline
nizatidine
Conditions | Yield |
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Multi-step reaction with 3 steps 1: water; potassium hydroxide / 4 h / 15 - 20 °C 2: hydrogen bromide / Reflux 3: water / 30 °C View Scheme |
Conditions | Yield |
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In water |
The Nizatidine, with the CAS registry number 76963-41-2, is also known as N-(4-(6-Methylamino-7-nitro-2-thia-5-aza-6-hepten-1-yl)-2-thiazolylmethyl)-N,N-dimethylamin. It belongs to the product categories of Active Pharmaceutical Ingredients; APIs; Intermediates & Fine Chemicals; Pharmaceuticals; API's; Heterocycles; Sulfur & Selenium Compounds. This chemical's molecular formula is C12H21N5O2S2 and molecular weight is 331.46. What's more, its systematic name is N-{2-[({2-[(Dimethylamino)methyl]-1,3-thiazol-4-yl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitro-1,1-ethenediamine. Its classification codes are: (1)Anti-ulcer agents; (2)Anti-ulcerative; (3)Drug / Therapeutic Agent. It is a histamine H2 receptor antagonist with low toxicity that inhibits gastric acid secretion. The drug is used for the treatment of duodenal ulcers. It has also been used experimentally to control weight gain associated with some antipsychotic medication. This chemical is harmful if swallowed. When using it, you need to wear suitable protective clothing.
Physical properties of Nizatidine are:
(1)ACD/LogP: -0.486; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.15; (4)ACD/LogD (pH 7.4): -0.69; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 8.18; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 139.55 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 89.823 cm3; (15)Molar Volume: 265.354 cm3; (16)Polarizability: 35.608×10-24cm3; (17)Surface Tension: 51.51 dyne/cm; (18)Density: 1.249 g/cm3; (19)Flash Point: 242.984 °C; (20)Enthalpy of Vaporization: 74.221 kJ/mol; (21)Boiling Point: 478.162 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)C=C(NC)NCCSCc1nc(sc1)CN(C)C
(2)Std. InChI: InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3
(3)Std. InChIKey: SGXXNSQHWDMGGP-UHFFFAOYSA-N
The toxicity data of Nizatidine is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
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dog | LD50 | intramuscular | > 225mg/kg (225mg/kg) | GASTROINTESTINAL: NAUSEA OR VOMITING BEHAVIORAL: TETANY BEHAVIORAL: TREMOR | Fundamental and Applied Toxicology. Vol. 13, Pg. 778, 1989. |
dog | LD50 | intravenous | > 75mg/kg (75mg/kg) | GASTROINTESTINAL: NAUSEA OR VOMITING LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: TREMOR | Fundamental and Applied Toxicology. Vol. 13, Pg. 778, 1989. |
dog | LD50 | oral | > 800mg/kg (800mg/kg) | GASTROINTESTINAL: NAUSEA OR VOMITING BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE | Fundamental and Applied Toxicology. Vol. 13, Pg. 778, 1989. |
monkey | LD50 | intravenous | > 200mg/kg (200mg/kg) | BEHAVIORAL: TREMOR GASTROINTESTINAL: NAUSEA OR VOMITING SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE | Fundamental and Applied Toxicology. Vol. 13, Pg. 778, 1989. |
monkey | LD50 | oral | > 1200mg/kg (1200mg/kg) | Fundamental and Applied Toxicology. Vol. 13, Pg. 778, 1989. | |
mouse | LD50 | intravenous | 232mg/kg (232mg/kg) | Drugs in Japan Vol. -, Pg. 920, 1995. | |
mouse | LD50 | oral | 1630mg/kg (1630mg/kg) | Drugs in Japan Vol. -, Pg. 920, 1995. | |
mouse | LD50 | subcutaneous | 1082mg/kg (1082mg/kg) | BEHAVIORAL: COMA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Fundamental and Applied Toxicology. Vol. 13, Pg. 778, 1989. |
rat | LD50 | intravenous | 301mg/kg (301mg/kg) | BEHAVIORAL: COMA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Fundamental and Applied Toxicology. Vol. 13, Pg. 778, 1989. |
rat | LD50 | oral | 1653mg/kg (1653mg/kg) | Drugs in Japan Vol. -, Pg. 920, 1995. | |
rat | LD50 | subcutaneous | > 2gm/kg (2000mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" BEHAVIORAL: COMA | Fundamental and Applied Toxicology. Vol. 13, Pg. 778, 1989. |