4-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzoic acid

• ChemBase ID: 117000
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: C1(=O)N(Cc2ccc(C(=O)O)cc2)CCN1C
• Canonical SMILES: CN1CCN(C1=O)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H14N2O3/c1-13-6-7-14(12(13)17)8-9-2-4-10(5-3-9)11(15)16/h2-5H,6-8H2,1H3,(H,15,16)
• InChIKey: PPSUDKRUPCRXND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzoic acid
• Synonyms: 4-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD17982737
• PubChem SID: 162101943
• PubChem CID: 52353413

CALCULATED PROPERTIES

• Acid pKa: 4.0651937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7055985
• LogD (pH = 7.4): -2.37909
• Log P: 0.7414015
• Molar Refractivity: 62.6292 cm^3
• Polarizability: 23.513517 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.694

Product Information

• Purity: 95%