pyrimidine-2,4,5-triol

• ChemBase ID: 106826
• Molecular Formular: C4H4N2O3
• Molecular Mass: 128.08616
• Monoisotopic Mass: 128.022192
• SMILES: Oc1cnc(O)nc1O
• Canonical SMILES: Oc1ncc(c(n1)O)O
• InChI: InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)
• InChIKey: OFJNVANOCZHTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-2,4,5-triol
• IUPAC Traditional name: pyrimidine-2,4,5-triol
• Synonyms: ISOBARBITURIC ACID; Isobarbituric acid; 2,4,5-Trihydroxypyrimidine; 2,4,5-三羟基嘧啶

Database IDs

• CAS Number: 20636-41-3; 496-76-4
• EC Number: 207-829-9
• MDL Number: MFCD00082987
• Beilstein Number: 127205
• PubChem SID: 162088789
• PubChem CID: 73268

CALCULATED PROPERTIES

• Acid pKa: 8.823895
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4120814
• LogD (pH = 7.4): 0.39657718
• Log P: 0.41228303
• Molar Refractivity: 28.9245 cm^3
• Polarizability: 10.560005 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05201563

MP Biomedicals Rare Chemical collection