Metabolite 4-methyl-amino-antipyrine (MAA)
- Name
- 4-methyl-amino-antipyrine (MAA)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- NER31DE951
- CAS number
- Not Available
- Weight
- Average: 217.267
Monoisotopic: 217.121512117 - Chemical Formula
- C12H15N3O
- InChI Key
- JILCEWWZTBBOFS-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3
- IUPAC Name
- 1,5-dimethyl-4-(methylamino)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
- SMILES
- CNC1=C(C)N(C)N(C1=O)C1=CC=CC=C1
- Reactions
- Metamizole 4-methyl-amino-antipyrine (MAA)
- 4-methyl-amino-antipyrine (MAA) 4-formyl-amino-antipyrine (FAA)
- 4-methyl-amino-antipyrine (MAA) 4-amino-antipyrine (AA)
- 4-amino-antipyrine (AA) 4-acetyl-amino-antipyrine (AAA)
- Metamizole 4-methyl-amino-antipyrine (MAA)
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0gb9-5950000000-9401f6218d88a8f1c0b0 GC-MS Spectrum - EI-B GC-MS splash10-0aor-9140000000-9160708910f96853b852 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 157.6477015 predictedDarkChem Lite v0.1.0 [M-H]- 157.8763015 predictedDarkChem Lite v0.1.0 [M-H]- 157.8189015 predictedDarkChem Lite v0.1.0 [M-H]- 153.33873 predictedDeepCCS 1.0 (2019) [M+H]+ 158.2804015 predictedDarkChem Lite v0.1.0 [M+H]+ 158.1837015 predictedDarkChem Lite v0.1.0 [M+H]+ 158.2286015 predictedDarkChem Lite v0.1.0 [M+H]+ 155.69673 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.7409015 predictedDarkChem Lite v0.1.0 [M+Na]+ 157.9494015 predictedDarkChem Lite v0.1.0 [M+Na]+ 157.8947015 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.78987 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 10.9 mg/mL ALOGPS logP 0.89 ALOGPS logP 0.77 Chemaxon logS -1.3 ALOGPS pKa (Strongest Basic) 1.24 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 35.58 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 64.82 m3·mol-1 Chemaxon Polarizability 23.99 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon