CAS No.76963-41-2,Nizatidine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	76963-41-2
Name:	Nizatidine
Article Data:	2
Cas Database

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:	Xn
Risk Codes:	22
Safety:	36
PSA:	139.55000
LogP:	2.62750

Synthetic route

: 102721-76-6, 61832-41-5
2-methylamino-2-methylthio-1-nitroethene

: 78441-62-0
4-[[(2-aminoethyl)thio]-methyl]-N,N-dimethyl-2-thiazolemethanamine

: 76963-41-2
nizatidine

Conditions

Conditions	Yield
In water at 20 - 35℃; for 8h;	81%
In water at 30℃; Temperature;	80.6%

: 92759-37-0
4-Hydroxy-4-(chloromethyl)-2-<(dimethylamino)methyl>thiazoline

: 76963-41-2
nizatidine

Conditions

Conditions	Yield
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

: 76963-41-2
nizatidine

: cucurbit[7]uril

: C42H42N28O14*C12H21N5O2S2

Conditions

Conditions	Yield
In water

Raw Materials

78441-62-0

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History

Nizatidine was developed by Eli Lilly, and was first marketed in 1987. It is considered to be equipotent with ranitidine and differs by the substitution of a thiazole-ring in place of the furan-ring in ranitidine.
In September 2000 Eli Lilly announced that they will sell the sales and marketing rights for Axid, to Reliant Pharmaceuticals. Subsequently, Reliant developed the oral solution of Axid and got approval by the U.S. Food and Drug Administration (FDA) in May 2004 and started marketing it. However, a year later they sold rights of the Axid Oral Solution to Braintree Laboratories.

Specification

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
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.