2-(1-cyclohexyl-2,5-dioxoimidazolidin-4-yl)acetic acid

• ChemBase ID: 16608
• Molecular Formular: C11H16N2O4
• Molecular Mass: 240.25574
• Monoisotopic Mass: 240.111007
• SMILES: N1(C2CCCCC2)C(=O)C(NC1=O)CC(=O)O
• Canonical SMILES: OC(=O)CC1NC(=O)N(C1=O)C1CCCCC1
• InChI: InChI=1S/C11H16N2O4/c14-9(15)6-8-10(16)13(11(17)12-8)7-4-2-1-3-5-7/h7-8H,1-6H2,(H,12,17)(H,14,15)
• InChIKey: PYFPTMQCFCCZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyclohexyl-2,5-dioxoimidazolidin-4-yl)acetic acid
• IUPAC Traditional name: (1-cyclohexyl-2,5-dioxoimidazolidin-4-yl)acetic acid
• Synonyms: (1-cyclohexyl-2,5-dioxoimidazolidin-4-yl)acetic acid; (1-Cyclohexyl-2,5-dioxo-imidazolidin-4-yl)-acetic acid

Database IDs

• CAS Number: 1008075-30-6
• MDL Number: MFCD07391221
• PubChem SID: 160979915
• PubChem CID: 6486728

CALCULATED PROPERTIES

• Acid pKa: 4.248005
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7731847
• LogD (pH = 7.4): -2.5001895
• Log P: 0.49967846
• Molar Refractivity: 57.4863 cm^3
• Polarizability: 22.60945 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false