Basic information
- CAS
51-59-2- Standard SMILES
CC(=O)Nc1ccc(O)c(C(=O)O)c1- InChIKey
GEFDRROBUCULOD-UHFFFAOYSA-N- Molecular formula
- C9H9NO4
- Average molar mass
- 195.17 g/mol
- Monoisotopic mass
- 195.05315777
Overview
N-acetyl-5-aminosalicylic acid is an aminobenzoic acid.
Names & identifiers
- Preferred name
- N-Acetyl-5-Aminosalicylic Acid
- IUPAC
- 5-acetamido-2-hydroxybenzoic acid
- English name
- N-ACETYL-5-AMINOSALICYLIC ACID
- Molecular formula
- C9H9NO4
- Molecular weight
- 195.17
Names & synonyms
51-59-25-Acetamido-2-hydroxybenzoic acidN-Acetyl-5-aminosalicylic acid5-Acetamidosalicylic acidBenzoic acid, 5-(acetylamino)-2-hydroxy-Salicylic acid, 5-acetamido-9H126Z3PF5NSC-54183CJ-46ADTXSID80199002RefChem:828862DTXCID70121493
Show more names
CJ 46ANSC 54183CJ 46A-d3NSC 54183-d3Acetylmesalazine3-CarboxyparacetamolN-ACETYL MESALAMINE-D3N-Acetyl Mesalazine-d3
200-107-4N-Acetyl Mesalazine5-(acetylamino)-2-hydroxybenzoic acidN-ACETYL MESALAMINE5-(Acetylamino)salicylic acidMFCD00463101UNII-9H126Z3PF52-Hydroxy-5-acetylaminobenzoic acid
Database identifiers
- CAS
51-59-2- PubChem CID
- 65512
- DTXSID
DTXSID80199002- ChEMBL
CHEMBL3410756- ChEBI
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 86.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 241
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Mesalazine
Physicochemical properties
- Melting point
- 228 · 228-230°C
- Boiling point
- 480.2 · 480.2±40.0 °C(Predicted)
- Density
- 1.462 · 1.462±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 2.88 · 2.88±0.10(Predicted)
- form
- Solid
- color
- White to Tan
- Stability
- Hygroscopic
- Major Application
- pharmaceutical
- InChI
- 1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)
- InChIKey
- GEFDRROBUCULOD-UHFFFAOYSA-N
- SMILES
- CC(=O)Nc1ccc(O)c(c1)C(O)=O
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Safety data
- wgk
- WGK 3
- hs_code
- 2918290090
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Pharmacology
Metabolism/MetabolitesMesalazine, N-acetyl is a known human metabolite of mesalazine.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Applications
UsesA metabolite of Mesalazine. A Salicylic Acid derivative. Inhibitor of recombinant human thiopurine methyltransferase (hTPMT)
UsesA labelled metabolite of Mesalazine. A labelled Salicylic Acid derivative. Inhibitor of recombinant human thiopurine methyltransferase (hTPMT)
UsesN-Acetyl Mesalazine is an metabolite of Mesalazine. A Salicylic Acid derivative. Inhibitor of recombinant human thiopurine methyltransferase (hTPMT).
Suppliers59 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
Related reactions
2 records
Compound notes
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