methyl 4-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoate

• ChemBase ID: 157602
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: Cc1ccc(c(c1)C1=NC(C(=O)N1)(C)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C
• InChI: InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20)
• InChIKey: FFCCBBNQPIMUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoate
• IUPAC Traditional name: methyl 2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)-4-methylbenzoate
• Synonyms: Imazamethabenz-methyl; 咪草酸

Database IDs

• CAS Number: 81405-85-8
• MDL Number: MFCD00144469
• Beilstein Number: 8328238
• PubChem SID: 24861167; 162251739
• PubChem CID: 54744

CALCULATED PROPERTIES

• Acid pKa: 12.964018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1545691
• LogD (pH = 7.4): 3.1560645
• Log P: 3.1560848
• Molar Refractivity: 80.3663 cm^3
• Polarizability: 30.60761 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 199.4 °F; 93 °C

Safety Information

• RTECS: DG8576140
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Description: mixture of isomers
• Empirical Formula (Hill Notation): C16H20N2O3

DETAILS

Sigma Aldrich - 34350

Legal Information
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