pyrimidin-2-ol

• ChemBase ID: 70166
• Molecular Formular: C4H4N2O
• Molecular Mass: 96.08736
• Monoisotopic Mass: 96.03236276
• SMILES: c1(ncccn1)O
• Canonical SMILES: Oc1ncccn1
• InChI: InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
• InChIKey: VTGOHKSTWXHQJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidin-2-ol
• IUPAC Traditional name: 2-hydroxypyrimidine
• Synonyms: pyrimidin-2-ol; 2-Pyrimidinol; Pyrimidin-2-ol; Pyrimidin-2(1H)-one; 2-Hydroxypyrimidine

Database IDs

• CAS Number: 51953-13-0; 557-01-7
• MDL Number: MFCD00047358
• PubChem SID: 162035890
• PubChem CID: 68401

CALCULATED PROPERTIES

• Acid pKa: 13.502681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.424956
• LogD (pH = 7.4): 0.42495582
• Log P: 0.42495614
• Molar Refractivity: 24.6492 cm^3
• Polarizability: 9.1819315 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.309

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%