1,3-diazinane-2,4-dione

• ChemBase ID: 1619
• Molecular Formular: C4H6N2O2
• Molecular Mass: 114.10264
• Monoisotopic Mass: 114.04292744
• SMILES: O=C1CCNC(=O)N1
• Canonical SMILES: O=C1CCNC(=O)N1
• InChI: InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)
• InChIKey: OIVLITBTBDPEFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diazinane-2,4-dione
• IUPAC Traditional name: dihydrouracil
• Synonyms: 5,6-Dihydro-2,4(1H,3H)-pyrimidinedione; 5,6-Dihydrouracil; NSC 11867; Dihydro Uracil; 3,4-Dihydrouracil; DIHYDROURACIL; 5,6-Dihydro-2,4-dihydroxypyrimidine; Dihydrouracil; 5,6-Dihydrouracil; dihydropyrimidine-2,4(1H,3H)-dione; 5,6-二氢-2,4-二羟基嘧啶; 二氢尿嘧啶; 5,6-二氢尿嘧啶

Database IDs

• CAS Number: 504-07-4
• EC Number: 207-982-1
• MDL Number: MFCD00006029
• Beilstein Number: 112496
• PubChem SID: 46504633; 160965076; 24894143
• PubChem CID: 649
• Chemspider ID: 629
• MeSH Name: Dihydrouracil
• Wikipedia Title: Dihydrouracil

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.726847
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.213208
• LogD (pH = 7.4): -1.213228
• Log P: -1.2132077
• Molar Refractivity: 25.7455 cm^3
• Polarizability: 9.922667 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.28
• LOG S: -0.64
• Solubility (Water): 2.59e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 278-280°C; 279 - 281°C; 279-281 °C(lit.)
• Hydrophobicity(logP): -1.232

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97+%

DETAILS

MP Biomedicals - 02157734

Crystalline

DrugBank - DB01849

Drug information: experimental

Sigma Aldrich - D7628

包装
5 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D7628.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - D449990

Impurity of Uracil.