1-(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione

• ChemBase ID: 78344
• Molecular Formular: C6H10N2O3
• Molecular Mass: 158.1552
• Monoisotopic Mass: 158.06914219
• SMILES: N1(C(=O)NC(=O)C1(C)C)CO
• Canonical SMILES: OCN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C6H10N2O3/c1-6(2)4(10)7-5(11)8(6)3-9/h9H,3H2,1-2H3,(H,7,10,11)
• InChIKey: SIQZJFKTROUNPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 1-(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione
• Synonyms: 5,5-Dimethyl-1-(hydroxymethyl)hydantoin; 1-Hydroxymethyl-5,5-dimethylhydantoin; 1-hydroxymethyl-5,5-dimethylhydantoin; 1-(Hydroxymethyl)-5,5-dimethylhydantoin 97%; mono-METHYLOLDIMETHYLHYDANTOIN; 1-羟基甲基-5,5-二甲基乙内酰脲

Database IDs

• CAS Number: 116-25-6; 27636-82-4
• EC Number: 204-132-1
• MDL Number: MFCD00020866
• Beilstein Number: 139160
• Merck Index: 144831
• PubChem SID: 162043113
• PubChem CID: 67000

CALCULATED PROPERTIES

• Acid pKa: 9.110344
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.80512065
• LogD (pH = 7.4): -0.8132989
• Log P: -0.8050153
• Molar Refractivity: 36.2518 cm^3
• Polarizability: 14.242021 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106°C; 104-106°C

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon; Moisture Sensitive
• RTECS: NI9454200
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05214437

MP Biomedicals Rare Chemical collection

REFERENCES

• Source of formaldehyde which is liberated very slowly in the presence of water at pH 6.