4,5-dihydroxy-1,3-bis(hydroxymethyl)-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 798540
• Molecular Formular: C5H8N2O5
• Molecular Mass: 176.12742
• Monoisotopic Mass: 176.04332137
• SMILES: n1(c(=O)n(c(c1O)O)CO)CO
• Canonical SMILES: OCn1c(O)c(n(c1=O)CO)O
• InChI: InChI=1S/C5H8N2O5/c8-1-6-3(10)4(11)7(2-9)5(6)12/h8-11H,1-2H2
• InChIKey: UQWXDUXKEWMFAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydroxy-1,3-bis(hydroxymethyl)-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4,5-dihydroxy-1,3-bis(hydroxymethyl)imidazol-2-one
• Synonyms: 1,3-dihydroxymethyl-4,5-dihydroxyimidazol-2-one

Database IDs

• CAS Number: 1854-26-8

CALCULATED PROPERTIES

• Acid pKa: 5.1509066
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.318033
• LogD (pH = 7.4): -3.039103
• Log P: -0.80856204
• Molar Refractivity: 54.8986 cm^3
• Polarizability: 14.149634 Å^3
• Polar Surface Area: 104.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%