para-Imazamethabenz methyl
Basic information
- CAS
69969-22-8- Standard SMILES
COC(=O)c1ccc(C)cc1C1=NC(C)(C(C)C)C(=O)N1- InChIKey
FFCCBBNQPIMUJI-UHFFFAOYSA-N- Molecular formula
- C16H20N2O3
- Average molar mass
- 288.34 g/mol
- Monoisotopic mass
- 288.1473925
Overview
Methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-4-methylbenzoate is a methyl ester resulting from the formal condensation of the carboxy group of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-4-methylbenzoic acid with methanol. It is an imidazolone and a methyl ester. It is functionally related to a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-4-methylbenzoic acid.
Names & identifiers
- Preferred name
- para-Imazamethabenz methyl
- IUPAC
- methyl 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate
- English name
- Benzoic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imida zol-2-yl)-4-methyl-, methyl ester
- Molecular formula
- C16H20N2O3
- Molecular weight
- 288.34
Names & synonyms
para-Imazamethabenz methylp-Imazamethabenz methylRefChem:53378para Imazamethabenz methylImazamethabenz methyl (para)AssertDagger69969-22-8Methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-4-methylbenzoateBEE251846TMethyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluatemethyl 4-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoate
Show more names
FFCCBBNQPIMUJI-UHFFFAOYSA-NBenzoic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imida zol-2-yl)-4-methyl-, methyl ester
Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p- toluatemethyl 2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)-4-methyl-benzoateBenzoic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-4-methyl-, methyl esterBenzoic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-4-methyl-, methyl esterAntibiotic AM 630BImazmethabenzUNII-BEE251846TDSSTox_CID_12412
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 67.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 472
Experimental & physicochemical properties
Melting Point143 - 151 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 113 °C · 113 °C
- Density
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- pka
- 10.93 · 10.93±0.40(Predicted)
- FDA UNII
- 251846 T · BEE251846T
- EPA Substance Registry System
- 2 · Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate (69969-22-8)
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
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