5-ethylpyrimidine-4,6-diol

• ChemBase ID: 80152
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1cnc(c(c1O)CC)O
• Canonical SMILES: CCc1c(O)ncnc1O
• InChI: InChI=1S/C6H8N2O2/c1-2-4-5(9)7-3-8-6(4)10/h3H,2H2,1H3,(H2,7,8,9,10)
• InChIKey: PYZFNSYJSDPLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethylpyrimidine-4,6-diol
• IUPAC Traditional name: 5-ethylpyrimidine-4,6-diol
• Synonyms: 5-ethylpyrimidine-4,6-diol; 4,6-Dihydroxy-5-ethylpyrimidine; 4,6-二羟基-5-乙基嘧啶

Database IDs

• CAS Number: 111129-64-7
• MDL Number: MFCD00192047
• PubChem SID: 162067272
• PubChem CID: 2775866

CALCULATED PROPERTIES

• Acid pKa: 12.080674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5895097
• LogD (pH = 7.4): 1.589501
• Log P: 1.58951
• Molar Refractivity: 36.9533 cm^3
• Polarizability: 13.417879 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C6H8N2O2