pyrimidine-4,6-diol

• ChemBase ID: 69463
• Molecular Formular: C4H4N2O2
• Molecular Mass: 112.08676
• Monoisotopic Mass: 112.02727738
• SMILES: c1nc(cc(n1)O)O
• Canonical SMILES: Oc1ncnc(c1)O
• InChI: InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)
• InChIKey: DUFGYCAXVIUXIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-4,6-diol
• IUPAC Traditional name: 4,6-dihydroxypryimidine
• Synonyms: Pyrimidine-4,6-diol; 4,6-Pyrimidinediol; 4,6-Dihydroxypyrimidine; 4,6-Dihydroxypyrimidine; Stearyl palmitate; PALMITIC ACID STEARYL ESTER; 4,6-嘧啶二醇; 4,6-二羟基嘧啶

Database IDs

• CAS Number: 1193-24-4; 2598-99-4
• EC Number: 214-772-3; 220-000-6
• MDL Number: MFCD00016733
• Beilstein Number: 606433; 112224
• PubChem SID: 162035189; 24893377
• PubChem CID: 14512

CALCULATED PROPERTIES

• Acid pKa: 11.554726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6315193
• LogD (pH = 7.4): 0.6314899
• Log P: 0.63151985
• Molar Refractivity: 27.3111 cm^3
• Polarizability: 9.852744 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C; >300°C

Safety Information

• Storage Condition: 0°C; Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• RTECS: UW7523000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC); 95+%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C4H4N2O2

DETAILS

MP Biomedicals - 02101581

Crystalline

MP Biomedicals - 02156043

Purity: 99%
Crystalline

Sigma Aldrich - D120405

Packaging
25 g in poly bottle
5 g in glass bottle