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Benzenesulfonamide,4-amino-(CAS No. 63-74-1)

Benzenesulfonamide,4-amino- C6H8N2O2S (cas 63-74-1) Molecular Structure

63-74-1 Structure

Identification and Related Records

【Name】
Benzenesulfonamide,4-amino-
【CAS Registry number】
63-74-1
【Synonyms】
Sulfanilamide (SN)
Sulfanilamide(8CI)
(4-(Aminosulfonyl)phenyl)amine
4-(Aminosulfonyl)aniline
4-Aminobenzenesulfonamide
4-Aminophenylsulfonamide
A-349
Albosal
Ambeside
Antistrept
Astreptine
Bactesid
Deseptyl
Dipron
Ergaseptine
Erysipan
Fourneau 1162
Gombardol
Infepan
NSC 7618
Neococcyl
Orgaseptine
PABS
Prontosil white
PronzinAlbum
Proseptine
Proseptol
Pysococcine
Ro 1-3354
Rubiazol A
Sanamid
Septamide Album
Septanilam
Septinal
Septoplex
Septoplix
Stramid
Strepamide
Strepsan
Streptasol
Streptocid
Streptocid album
Streptocide (white)
Streptoclase
Strepton
Streptopan
Streptosil
Sulfamidyl
Sulfana
Sulfanalone
Sulfanidyl
Sulfanil
Sulfanilamide Vaginal Cream
Sulfonamide
Sulfonylamide
Sulphanilamide
Tolder
Whitestreptocide
p-Aminophenylsulfonamide
p-Anilinesulfonamide
p-Sulfamoylaniline
【EINECS(EC#)】
200-563-4
【Molecular Formula】
C6H8N2O2S (Products with the same molecular formula)
【Molecular Weight】
172.2
【Inchi】
InChI=1/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
【Canonical SMILES】
C1=CC(=CC=C1N)S(=O)(=O)N
【MOL File】
63-74-1.mol

Chemical and Physical Properties

【Appearance】
White to yellowish crystalline powder
【Density】
1.08
【Melting Point】
164-167℃
【Boiling Point】
401
【Refractive Index】
1.5897 (158 C)
【Flash Point】
196
【Water】
7.5 g/L at 25℃
【Solubilities】
5 g/l at 25 C Appearance:White to yellowish crystalline powder
Transport Information:25kgs
Hazard Symbols:UN NO.
MSDS:View
【Color/Form】
LEAFLETS FROM AQ ALCOHOL
CRYSTALS
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29350090
【Storage temp】
0-6°C
【Spectral properties】
SADTLER REFERENCE NUMBER: 301 (IR, PRISM); MAX ABSORPTION (ALC): 258.5 NM (LOG E= 4.28)
MAX ABSORPTION: 257 NM, 313 NM
IR: 102 (Sadtler Research Laboratories IR Grating Collection)
UV: 117 (Sadtler Research Laboratories Spectral Collection)
NMR: 9685 (Sadtler Research Laboratories Spectral Collection)
MASS: 4284 (National Bureau of Standards EPA-NIH Mass Spectra Data Base, NSRDS-NBS-63)
【Computed Properties】
Molecular Weight:172.20492 [g/mol]
Molecular Formula:C6H8N2O2S
XLogP3:-0.6
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:1
Exact Mass:172.030648
MonoIsotopic Mass:172.030648
Topological Polar Surface Area:94.6
Heavy Atom Count:11
Formal Charge:0
Complexity:211
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:2
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
UN NO.
【Risk Statements】
R40
【Safety Statements 】
S24/25
【Transport】
25kgs
【Formulations/Preparations】
Marketed in combination with aminacrine hydrochloride and allantoin
AVC Cream contains Sulfanilamide 15.0%, Aminacrine hydrochloride 0.2% and Allantoin 2.0% /per tube/
AVC/Dienestrol Cream contains /constituents of AVC cream with/ 0.01% Dienestrol in a water miscible base /each 4 oz tube/
AVC Suppositories contain sulfanilamide 1.05 g, Aminacrine hydrochloride 0.014 g and Allantoin 0.14 g /per suppository/
AVC/Dienestrol suppositories contain /constituents of AVC suppositories with/ 0.70 mg Dienestrol
【Exposure Standards and Regulations】
Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended; 21 U.S.C. 321-392).
【Octanol/Water Partition Coefficient】
log Kow = -0.62
【Disposal Methods】
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

ACTION OF AMMONIA ON ACETYLSULFANILYL CHLORIDE, FOLLOWED BY HYDROLYZING THE RESULTING N-ACETYLSULFANILAMIDE TO SULFANILAMIDE BY BOILING WITH DILUTE HYDROCHLORIC ACID OR ALKALI
U.S. Imports

(1972) 1.28X10+8 GRAMS
(1975) 3.75X10+7 GRAMS
(1983) 6.03X10+7 g
U.S. Production

(1972) PROBABLY GREATER THAN 4.54X10+5 GRAMS
(1975) PROBABLY GREATER THAN 4.54X10+5 GRAMS
【Usage】

Medication.

Biomedical Effects and Toxicity

【Pharmacological Action】
- Substances that reduce the growth or reproduction of BACTERIA.
【Therapeutic Uses】
The US FDA announced on May 31, 1979, that their Anti-infective and Topical Drugs Advisory Committee and Fertility and Maternal Health Advisory Committee, as well as other studies, had concluded there was no adequate evidence that the then-available vaginal sulfonamides formulations were effective either for the treatment of vulvovaginitis caused by Candida albicans, Trichomonas vaginalis, or Gardnerella vaginalis (Hemophilus vaginalis) or for relief of the symptoms of these conditions. /Sulfonamides (vaginal)/
/Applied topically/ for the treatment of vaginitis caused by Garderella (Hemophilus) vaginalis, Trichomonas and Candida
Antibacterial
MEDICATION (VET): antimicrobial.
【Biomedical Effects and Toxicity】
SULFANILAMIDE DIFFUSES INTO ALL TISSUES & SECRETIONS OF BODY, INCL MILK & FETAL PRODUCTS, & CEREBROSPINAL FLUID, IN CONCN APPROX THOSE FOUND IN BLOOD.
ABSORPTION /OF SULFONAMIDES/ FROM SKIN & VAGINA IS ERRATIC. ONCE INTO BLOODSTREAM, SULFONAMIDES BIND TO SERUM ALBUMIN TO VARYING DEGREES... PROTEIN-BINDING LIMITS PENETRANCE INTO TISSUES & GLOMERULAR FILTRATION &...IS DETERMINANT OF DISTRIBUTION & RATE OF EXCRETION. /SULFONAMIDES/
Sulfonamides are eliminated from the body partly as the unchanged drug and partly as metabolic products. The largest fraction is excreted in the urine, and the half life of sulfonamides in the body is thus dependent on renal function. Small amounts are eliminated in the feces and in bile, milk, and other secretions. /Sulfonamides/
Except for sulfonamides especially designed for their local effects in the bowel, this class of drugs is rapidly absorbed from the gastrointestinal tract. Approximately 70 to 100% of an oral dose is absorbed, and sulfonamide can be found in the urine within 30 minutes of ingestion. The small intestine is the major site of absorption, but some of the drug is absorbed from the stomach. Absorption from other sites, such as the vagina, respiratory tract, or abraded skin, is variable and unreliable, but a sufficient amount may enter the body to cause toxic reactions in susceptible persons or to produce sensitization. /Sulfonamides/
PLACENTAL TRANSFER OF SULFANILAMIDE HAS BEEN OBSERVED IN GOATS. ALTHOUGH LEVELS OF SULFANILAMIDE IN MATERNAL & UMBILICAL BLOOD WERE SIMILAR AT STEADY STATE, FETAL BLOOD LEVELS WERE MUCH LOWER...
IT HAS BEEN SHOWN...THAT...SULFANILAMIDE...ENTER /6-DAY RABBIT/ BLASTOCYST AT RATE DEPENDENT ON LIPID SOLUBILITY & DEGREE OF IONIZATION AS WELL AS ON MOLECULAR WEIGHT...
Sulfonamides are absorbed through the vaginal mucosa. /Sulfonamides (vaginal)/
Sulfonamides are absorbed from the vaginal mucosa, readily cross the placenta, and appear in the fetal circulation. Fetal serum concentrations are approximately 50 to 90% of maternal serum concentrations. /Sulfonamides (vaginal)/

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 11(SRC), determined from an experimental log Kow(2) and a recommended regression-derived equation(3), indicates that sulfanilamide should have very high mobility in soil(SRC). The adsorptivity of sulfanilamide is expected to be sensitive to pH since sulfanilamide has a pKa of 10.58(7). Also, studies have shown that covalent binding of ring-substituted anilines, such as sulfanilamide(SRC), to humates involves a reversible equilibrium which is followed by a very slow and relatively irreversible reaction(9) which may reduce sulfanilamide's mobility in soil(SRC). Volatilization of sulfanilamide should not be important from moist soil surfaces(SRC) given an estimated Henry's Law constant of 1.5X10-10 atm-cu m/mole(4,SRC), or from dry soil surfaces(SRC) based on an estimated vapor pressure of 7.3X10-6 mm Hg(5,SRC). Sulfanilamide may be susceptible to direct photolysis on soil surfaces based on its absorption of light at wavelengths >290 nm(6,SRC). Although aniline was able to degrade quickly, sulfanilamide degraded very slowly by aniline-acclimated activated sludge in a 200 hour Warburg Run(8), suggesting that biodegradation in soil will be slow(SRC).
AQUATIC FATE: An estimated Koc value of 11(SRC), determined from an experimental log Kow(1) and a recommended regression-derived equation(2), indicates that sulfanilamide should not adsorb to suspended solids and sediment(SRC) in the water(2,SRC). Sulfanilamide will be essentially non-volatile from water surfaces based on an estimated Henry's Law constant of 1.5X10-10 atm-cu m/mole(SRC), developed using a fragment constant estimation method(3). An estimated BCF value of 0.2(2,SRC), from an experimental log Kow(1), suggests that sulfanilamide will not bioconcentrate in aquatic organisms(SRC) according to a recommended classification scheme(4). Although aniline was able to degrade quickly, sulfanilamide degraded very slowly by aniline-acclimated activated sludge in a 200 hour Warburg Run(5), suggesting that biodegradation in water will be slow(SRC).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), sulfanilamide, which has an estimated vapor pressure of 7.3X10-6 mm Hg at 25 deg C(2,SRC) will exist as both a vapor and particulate in the ambient atmosphere. Vapor-phase sulfanilamide is degraded in the atmosphere by reaction with photochemically produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be about 17 hours(3,SRC). Particulate-phase sulfanilamide may be physically removed from the air by wet deposition(SRC).

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