pyrimidin-5-ol

• ChemBase ID: 67866
• Molecular Formular: C4H4N2O
• Molecular Mass: 96.08736
• Monoisotopic Mass: 96.03236276
• SMILES: c1ncc(cn1)O
• Canonical SMILES: Oc1cncnc1
• InChI: InChI=1S/C4H4N2O/c7-4-1-5-3-6-2-4/h1-3,7H
• InChIKey: LTXJLQINBYSQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidin-5-ol
• IUPAC Traditional name: pyrimidin-5-ol
• Synonyms: 5-Hydroxypyrimidine; 5-Pyrimidinol

Database IDs

• CAS Number: 26456-59-7
• MDL Number: MFCD06412562
• PubChem SID: 162033601
• PubChem CID: 565855

CALCULATED PROPERTIES

• Acid pKa: 8.333196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25451475
• LogD (pH = 7.4): -0.30060482
• Log P: -0.25382987
• Molar Refractivity: 24.7032 cm^3
• Polarizability: 9.1772175 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol; Water
• Apperance: Tan Solid
• Melting Point: 212-214°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%