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Product Name: 5-Aminosalicylic acid

Formula: C7H7NO3

Synonyms: 5-Amino-2-hydroxybenzoic acid;5-Aminosalicylic acid;5-AS;Mesalamine

Inquiry

CHEMICAL AND PHYSICAL PROPERTIES SAFETY INFORMATION COMPUTED DESCRIPTORS PRODUCT INTRODUCTION RELATED SUPPLIERS

CHEMICAL AND PHYSICAL PROPERTIES

Physical Description	5-aminosalicylic acid appears as odorless white to pinkish crystals or purplish-tan powder. Aqueous solutions acidic (pH approximately 4.1 at 0.8 mg/L water). (NTP, 1992)
Color/Form	White to pinkish crystals
Melting Point	536 °F (decomposes) (NTP, 1992)
Solubility	less than 1 mg/mL at 70 °F (NTP, 1992)
Vapor Pressure	0.00000006 [mmHg]
LogP	1.2
Stability/Shelf Life	Mesalamine is unstable in the presence of water and light, since oxidation and, to a lesser extent, light-catalyzed degradation of the drug occur.
Dissociation Constants	Mesalamine's production and use in the manufacture of light-sensitive paper, azo and sulfur dyes and as a gastrointestinal medication may result in its release to the environment through various waste streams. If released to air, an estimated vapor pressure of 6.1X10-8 mm Hg at 25 °C indicates mesalamine will exist in both the vapor and particulate phases in the atmosphere. Vapor-phase mesalamine will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 18 hrs. Particulate-phase mesalamine will be removed from the atmosphere by wet or dry deposition. Mesalamine does contain chromophores that absorb at wavelengths >290 nm and therefore may be expected to be susceptible to direct photolysis by sunlight. If released to soil, mesalamine is expected to have very high mobility based upon an estimated Koc of 10. Estimated pKa values of 2.09, 5.26 and 13.64 indicate that this compound will dissociate to the zwitterion form in the environment. Volatilization from moist soil surfaces is not expected to be an important fate process based upon an estimated Henry's Law constant of 5.0X10-12 atm-cu m/mole. Mesalamine is considered completely biodegradable under anaerobic conditions as was indicated by 95.6% methane production following acclimation. If released into water, mesalamine is not expected to adsorb to suspended solids and sediment based upon the estimated Koc. Volatilization from water surfaces is not expected to be an important fate process based upon this compound's estimated Henry's Law constant. An estimated BCF of 3 suggests the potential for bioconcentration in aquatic organisms is low. Hydrolysis is not expected to be an important environmental fate process since this compound lacks functional groups that hydrolyze under environmental conditions. Occupational exposure to mesalamine may occur through inhalation and dermal contact with this compound at workplaces where mesalamine is produced or used. Use data indicate that the general population may be exposed to mesalamine via dermal contact with products containing this compound as well as via ingestion following administration of drugs containing mesalamine, a gastrointestinal anti-inflammatory. (SRC)
Collision Cross Section	134.7 Å² [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]
Other Experimental Properties	Decomposes at approx 280 °C
Chemical Classes	Other Uses -> Pharmaceuticals

SAFETY INFORMATION

Signal word	Warning
Pictogram(s)	Exclamation Mark Irritant GHS07
GHS Hazard Statements	H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes	P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up.

COMPUTED DESCRIPTORS

Molecular Weight	153.14 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	153.042593085 g/mol
Monoisotopic Mass	153.042593085 g/mol
Topological Polar Surface Area	83.6 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	160
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
Compound Is Canonicalized	Yes

PRODUCT INTRODUCTION

description

5-aminosalicylic acid is primarily indicated to treat inflammatory bowel disease and is effective in inducing or maintaining remission in mild-to-moderate cases of ulcerative colitis.