2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetic acid

• ChemBase ID: 233916
• Molecular Formular: C11H18N2O4
• Molecular Mass: 242.27162
• Monoisotopic Mass: 242.12665707
• SMILES: N1(C(=O)NC(C1=O)(CCC)CCC)CC(=O)O
• Canonical SMILES: CCCC1(CCC)NC(=O)N(C1=O)CC(=O)O
• InChI: InChI=1S/C11H18N2O4/c1-3-5-11(6-4-2)9(16)13(7-8(14)15)10(17)12-11/h3-7H2,1-2H3,(H,12,17)(H,14,15)
• InChIKey: XQQYJXSNRLUTKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetic acid
• IUPAC Traditional name: (2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetic acid
• Synonyms: (2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetic acid

Database IDs

• CAS Number: 723-09-1
• MDL Number: MFCD06335034
• PubChem SID: 164289826
• PubChem CID: 2113910

CALCULATED PROPERTIES

• Acid pKa: 3.9774606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34398237
• LogD (pH = 7.4): -1.9847286
• Log P: 1.1871512
• Molar Refractivity: 59.4846 cm^3
• Polarizability: 23.313251 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.672

Product Information

• Purity: 95%