Metabolite N-acetyl-5-aminosalicylic acid
- Name
- N-acetyl-5-aminosalicylic acid
- Description
- Not Available
- Structure
- Synonyms
- Ac-5-ASA / Acetyl-mesalazine / N-acetyl-5-ASA
- UNII
- 9H126Z3PF5
- CAS number
- 51-59-2
- Weight
- Average: 195.1721
Monoisotopic: 195.053157781 - Chemical Formula
- C9H9NO4
- InChI Key
- GEFDRROBUCULOD-UHFFFAOYSA-N
- InChI
- 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)
- IUPAC Name
- 5-acetamido-2-hydroxybenzoic acid
- SMILES
- CC(=O)NC1=CC(C(O)=O)=C(O)C=C1
- Reactions
- Olsalazine Mesalazine
- Mesalazine N-acetyl-5-aminosalicylic acid
- Olsalazine Mesalazine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 149.235829 predictedDarkChem Lite v0.1.0 [M-H]- 149.211529 predictedDarkChem Lite v0.1.0 [M-H]- 134.72043 predictedDeepCCS 1.0 (2019) [M+H]+ 149.476829 predictedDarkChem Lite v0.1.0 [M+H]+ 149.718229 predictedDarkChem Lite v0.1.0 [M+H]+ 137.68008 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.051529 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.757629 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.8047 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 2.93 mg/mL ALOGPS logP 1.4 ALOGPS logP 1.21 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 2.62 Chemaxon pKa (Strongest Basic) -4.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.63 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 50.16 m3·mol-1 Chemaxon Polarizability 18.57 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon