3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid hydrate

• ChemBase ID: 247196
• Molecular Formular: C8H14N2O5
• Molecular Mass: 218.20716
• Monoisotopic Mass: 218.09027156
• SMILES: N1(C(=O)NC(C1=O)(C)C)CCC(=O)O.O
• Canonical SMILES: OC(=O)CCN1C(=O)NC(C1=O)(C)C.O
• InChI: InChI=1S/C8H12N2O4.H2O/c1-8(2)6(13)10(7(14)9-8)4-3-5(11)12;/h3-4H2,1-2H3,(H,9,14)(H,11,12);1H2
• InChIKey: OLXKAMXQFJITAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid hydrate
• IUPAC Traditional name: 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid hydrate
• Synonyms: 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid hydrate

Database IDs

• CAS Number: 90197-83-4
• MDL Number: MFCD06673458
• PubChem SID: 164303106
• PubChem CID: 16247406

CALCULATED PROPERTIES

• Acid pKa: 4.1435018
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8823131
• LogD (pH = 7.4): -3.5811417
• Log P: -0.5100182
• Molar Refractivity: 45.934 cm^3
• Polarizability: 17.867834 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): -0.915

Product Information

• Purity: 95%
• Salt Data: H2O