methyl 4-(2-oxoimidazolidin-1-yl)benzoate

• ChemBase ID: 43202
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: C1(=O)N(c2ccc(C(=O)OC)cc2)CCN1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C11H12N2O3/c1-16-10(14)8-2-4-9(5-3-8)13-7-6-12-11(13)15/h2-5H,6-7H2,1H3,(H,12,15)
• InChIKey: JJEJWKYMXZCGPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-oxoimidazolidin-1-yl)benzoate
• IUPAC Traditional name: methyl 4-(2-oxoimidazolidin-1-yl)benzoate
• Synonyms: 1-[4-(Methoxycarbonyl)phenyl]-2-oxoimidazolidine; Methyl 4-(2-oxoimidazolidin-1-yl)benzoate; methyl 4-(2-oxo-1-imidazolidinyl)benzenecarboxylate; Methyl 4-(2-oxo-1-imidazolidinyl)-benzenecarboxylate

Database IDs

• CAS Number: 627901-54-6
• MDL Number: MFCD08443989
• PubChem SID: 162047965
• PubChem CID: 18526090

CALCULATED PROPERTIES

• Acid pKa: 15.584986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7971048
• LogD (pH = 7.4): 0.7971048
• Log P: 0.7971048
• Molar Refractivity: 57.6666 cm^3
• Polarizability: 21.916765 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221 °C; 219-221°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%