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Basic Information

Molecular Structure:
CAS No.:	54-85-3
Name:	Isoniazid
Article Data:	144
Cas Database

Formula:	C₆H₇N₃O
Molecular Weight:	137.141
Synonyms:	Isonicotinicacid hydrazide (8CI);4-(Hydrazinocarbonyl)pyridine;4-Pyridinecarboxylic acid hydrazide;Mayambutol;Neoteben;Niplen;Pelazid;Pycazide;Pyridine-4-carbohydrazide;Raumanon;Rimicid;Rimiphone;Teebaconin;Zinadon;
EINECS:	200-214-6
Density:	1.244 g/cm³
Melting Point:	171-173 °C(lit.)
Boiling Point:	251.97°C (rough estimate)
Flash Point:	>250°C
Solubility:	14 g/100 mL (25 °C) in water
Appearance:	white crystalline powder
Hazard Symbols:	Xn
Risk Codes:	22-40-36/37/38
Safety:	36/37/39-26
Transport Information:	UN 2811
PSA:	68.01000
LogP:	0.77630

Synthetic route

: 13841-66-2
butyl isonicotinate

: 54-85-3
isoniazid

Conditions

Conditions	Yield
With hydrazine hydrate at 60℃; for 4h;	99.1%
With hydrazine hydrate In ethanol for 6h; Reflux;	74.1%

: 1453-82-3
isonicotinamide

: 54-85-3
isoniazid

Conditions

Conditions	Yield
With hydrazine at 115℃; for 4h;	97.34%
With hydrazine at 115℃; for 4h; Heating / reflux;	97.34%
With hydrazine In methanol at 110℃; for 4h;	96.03%

: 1570-45-2
isonicotinic acid ethylester

: 54-85-3
isoniazid

Conditions

Conditions	Yield
With hydrazine hydrate In methanol for 0.0333333h; Microwave irradiation;	97.3%
With hydrazine hydrate In ethanol Reflux;	88%
Stage #1: isonicotinic acid ethylester With hydrazine hydrate at 75 - 80℃; for 10h; Stage #2: With pyrographite In water at 70 - 75℃; for 0.5h; Reagent/catalyst; Temperature; Solvent;	87%

: 2459-09-8
4-pyridinecarboxylic acid, methyl ester

: 54-85-3
isoniazid

Conditions

Conditions	Yield
With hydrazine hydrate In methanol at 70℃; for 0.00111111h;	95.6%
With hydrazine hydrate In ethanol at 20℃; for 3h;	94.1%
With hydrazine hydrate In ethanol at 23℃; for 16h;	86%

: 1453-82-3
isonicotinamide

A: 55-22-1
pyridine-4-carboxylic acid

B: 54-85-3
isoniazid

Conditions

Conditions	Yield
With hydrazine dihydrochloride In aq. phosphate buffer at 30℃; for 1h; pH=7; Kinetics; Concentration; Time; Temperature; Enzymatic reaction;	A n/a B 90.4%

: 58827-14-8
isonicotinic acid ethyl ester; hydrochloride

: 54-85-3
isoniazid

Conditions

Conditions	Yield
With hydrazine hydrate In ethanol for 1h; Time; Reflux;	87.59%
Multi-step reaction with 2 steps 1.1: sodium carbonate / dichloromethane; water 2.1: hydrazine hydrate / 10 h / 75 - 80 °C 2.2: 0.5 h / 70 - 75 °C View Scheme

: isonicotinic acid methyl ester hydrochloride

: 54-85-3
isoniazid

Conditions

Conditions	Yield
With hydrazine hydrate In ethanol for 2.5h; Time; Reflux;	84.5%

: 55-22-1
pyridine-4-carboxylic acid

: 54-85-3
isoniazid

Conditions

Conditions	Yield
With hydrazine hydrate for 0.0527778h; Microwave irradiation;	80%
With hydrazine hydrate In ethanol for 4h; Reflux;	55%
With hydrazine hydrate; toluene; butan-1-ol at 130 - 160℃; Entfernen des entstehenden Wassers;

: 100-48-1
pyridine-4-carbonitrile

A: 54-85-3
isoniazid

B: 1453-82-3
isonicotinamide

Conditions

Conditions	Yield
With NaY zeolite; hydrazine hydrate In water at 90℃; for 2h;	A 67% B 18%

: 88057-93-6
(piperidin-1-yl)(pyridin-4-yl)methanethione

A: 54-85-3
isoniazid

B: 31599-25-4
3,6-di(pyridin-4-yl)-1,4-dihydro-1,2,4,5-tetrazine

Conditions

Conditions	Yield
With hydrazine hydrate for 24h; Ambient temperature;	A n/a B 10%

Raw Materials

100-48-1

110-86-1

55-22-1

536-75-4

Downstream Products

67-51-6

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History

Isoniazid was first synthesised in the early 20th century, but its activity against tuberculosis was first reported in the early 1950's and three pharmaceutical companies attempted unsuccessfully to simultaneously patent the drug (most prominently, Roche, who launched their version, Rimifon, in 1952). With the introduction of isoniazid, a cure for tuberculosis was first considered reasonable.

Consensus Reports

IARC Cancer Review: Group 3 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 , 1987,p. 227.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) , Animal Sufficient Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 4 , 1974,p. 159.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . EPA Genetic Toxicology Program.

Specification

The Isonicotinic acid hydrazide with CAS registry number of 54-85-3 is also called 4-Pyridinecarbonylhydrazine. Its EINECS registry number is 200-214-6. The IUPAC name is pyridine-4-carbohydrazide. In addition, the molecular formula is C₆H₇N₃O and the molecular weight is 137.14. It is a kind of white crystalline powder and belongs to the class of Amide. And it is stable and incompatible with strong oxidizing agents, chloral, aldehydes, iodine, ferric salts and hypochlorites.

Physical properties about this chemical are: (1)ACD/LogP: -0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.89; (4)ACD/LogD (pH 7.4): -0.89; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.77; (8)ACD/KOC (pH 7.4): 7.84; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 36.44 Å²; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 36.86 cm³; (15)Molar Volume: 110.1 cm³; (16)Polarizability: 14.61 ×10^-24cm³; (17)Surface Tension: 57.8 dyne/cm; (18)Density: 1.244 g/cm³.

Preparation of Isonicotinic acid hydrazide: it can be prepared by isonicotinic acid and hydratehydrazine through condensation reaction. The reaction time is 3 hours at reaction temperature of 129-130 °C. After a series of decoloring by activated carbon, filtration, cooling and crystallization you can get the crude. Then you can go through the operation of recrystallization, filtering, drying to get the products. The yield is about 90%.

Uses of Isonicotinic acid hydrazide: it can be used for electroplating additives and pharmaceutical intermediates. It remains the treatment of choice for tuberculosis. And it can react with pyridine-4-carbaldehyde to get pyridine-4-carbaldehyde isonicotinoylhydrazone. This reaction will need reagent conc.HCl and solvent ethanol. The reaction time is 30 minutes at reaction temperature of 20 °C. The yield is about 90%.

Isonicotinic acid hydrazide can react with pyridine-4-carbaldehyde to get pyridine-4-carbaldehyde isonicotinoylhydrazone

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed and irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NN)c1ccncc1
(2)InChI: InChI=1/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
(3)InChIKey: QRXWMOHMRWLFEY-UHFFFAOYAD

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LD50	intraperitoneal	325mg/kg (325mg/kg)	PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Klinische Wochenscrift. Vol. 30, Pg. 959, 1952.
child	TDLo	oral	125mg/kg (125mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: COMA	Annals of Emergency Medicine. Vol. 17, Pg. 73, 1988.
child	TDLo	oral	195mg/kg (195mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: HEADACHE	Japanese Journal of Toxicology. Vol. 12, Pg. 225, 1999.
child	TDLo	oral	3600mg/kg/43W (3600mg/kg)	SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: ATAXIA BEHAVIORAL: TREMOR	Canadian Medical Association Journal. Vol. 148, Pg. 49, 1993.
dog	LD50	oral	50mg/kg (50mg/kg)		American Review of Tuberculosis. Vol. 65, Pg. 392, 1952.
guinea pig	LD50	intramuscular	255mg/kg (255mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA	Schweizerische Zeitschrift fuer Tuberkulose und Pneumonologie. Vol. 9, Pg. 226, 1952.
guinea pig	LD50	intraperitoneal	195mg/kg (195mg/kg)	PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Klinische Wochenscrift. Vol. 30, Pg. 959, 1952.
guinea pig	LD50	intravenous	220mg/kg (220mg/kg)	GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"	Archiv fuer Toxikologie. Vol. 22, Pg. 80, 1966.
guinea pig	LD50	oral	255mg/kg (255mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA	Schweizerische Zeitschrift fuer Tuberkulose und Pneumonologie. Vol. 9, Pg. 226, 1952.
guinea pig	LD50	subcutaneous	195mg/kg (195mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA	Schweizerische Zeitschrift fuer Tuberkulose und Pneumonologie. Vol. 9, Pg. 226, 1952.
human	LDLo	oral	100mg/kg (100mg/kg)	PERIPHERAL NERVE AND SENSATION: STRUCTURAL CHANGE IN NERVE OR SHEATH	American Review of Respiratory Disease. Vol. 105, Pg. 206, 1972.
infant	TDLo	oral	91mg/kg (91mg/kg)	BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Pediatrics. Vol. 95, Pg. 700, 1995.
man	LDLo	oral	116mg/kg (116mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD CARDIAC: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: EMPHYSEMA	Journal of Analytical Toxicology. Vol. 16, Pg. 57, 1992.
man	LDLo	oral	523mg/kg/17W- (523mg/kg)	LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), DIFFUSE" LIVER: "HEPATITIS, FIBROUS (CIRRHOSIS, POST-NECROTIC SCARRING)"	JAMA, Journal of the American Medical Association. Vol. 176, Pg. 877, 1961.
man	TDLo	oral	39mg/kg/9D-I (39mg/kg)	SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Southern Medical Journal. Vol. 75, Pg. 81, 1982.
man	TDLo	oral	100mg/kg/3W-C (100mg/kg)	BEHAVIORAL: ANOREXIA (HUMAN SKIN AND APPENDAGES (SKIN): SWEATING: OTHER KIDNEY, URETER, AND BLADDER: OTHER CHANGES	American Review of Respiratory Disease. Vol. 106, Pg. 849, 1972.
man	TDLo	oral	430mg/kg (430mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Neurology. Vol. 20, Pg. 299, 1970.
mouse	LD50	intramuscular	137mg/kg (137mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA	American Review of Tuberculosis. Vol. 65, Pg. 376, 1952.
mouse	LD50	intraperitoneal	100mg/kg (100mg/kg)		National Technical Information Service. Vol. AD277-689,
mouse	LD50	intravenous	149mg/kg (149mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Journal of Pharmacology and Experimental Therapeutics. Vol. 122, Pg. 110, 1958.
mouse	LD50	oral	133mg/kg (133mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA	American Review of Tuberculosis. Vol. 65, Pg. 376, 1952.
mouse	LD50	subcutaneous	125mg/kg (125mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Yakugaku Zasshi. Journal of Pharmacy. Vol. 81, Pg. 1225, 1961.
rabbit	LD50	intracrebral	> 12mg/kg (12mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA	Schweizerische Zeitschrift fuer Tuberkulose und Pneumonologie. Vol. 9, Pg. 226, 1952.
rabbit	LD50	intramuscular	155mg/kg (155mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA	Schweizerische Zeitschrift fuer Tuberkulose und Pneumonologie. Vol. 9, Pg. 226, 1952.
rabbit	LD50	intraperitoneal	147mg/kg (147mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA	Schweizerische Zeitschrift fuer Tuberkulose und Pneumonologie. Vol. 9, Pg. 226, 1952.
rabbit	LD50	intravenous	94mg/kg (94mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	American Review of Tuberculosis. Vol. 65, Pg. 376, 1952.
rabbit	LD50	oral	250mg/kg (250mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 12, Pg. 22, 1962.
rabbit	LD50	subcutaneous	135mg/kg (135mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA	Schweizerische Zeitschrift fuer Tuberkulose und Pneumonologie. Vol. 9, Pg. 226, 1952.
rat	LD50	intramuscular	400mg/kg (400mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Therapie. Vol. 8, Pg. 62, 1953.
rat	LD50	intraperitoneal	335mg/kg (335mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA	Schweizerische Zeitschrift fuer Tuberkulose und Pneumonologie. Vol. 9, Pg. 226, 1952.
rat	LD50	intravenous	365mg/kg (365mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 409, 1976.
rat	LD50	oral	1250mg/kg (1250mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 409, 1976.
rat	LD50	subcutaneous	329mg/kg (329mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 119, Pg. 444, 1957.
women	TDLo	oral	12mg/kg/2D-I (12mg/kg)	BEHAVIORAL: TOXIC PSYCHOSIS BEHAVIORAL: ATAXIA	Neurology. Vol. 34, Pg. 703, 1984.
women	TDLo	oral	90200ug/kg/7D (90.2mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: HEADACHE CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE	Pediatrics. Vol. 97, Pg. 782, 1996.
women	TDLo	oral	99300ug/kg (99.3mg/kg)	BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: NAUSEA OR VOMITING	Pediatrics. Vol. 95, Pg. 700, 1995.
women	TDLo	oral	11250mg/kg (11250mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: COMA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Anaesthesia. Vol. 47, Pg. 781, 1992.

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