pyrimidin-4-ol

• ChemBase ID: 67241
• Molecular Formular: C4H4N2O
• Molecular Mass: 96.08736
• Monoisotopic Mass: 96.03236276
• SMILES: c1nc(ccn1)O
• Canonical SMILES: Oc1ccncn1
• InChI: InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)
• InChIKey: DNCYBUMDUBHIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidin-4-ol
• IUPAC Traditional name: pyrimidin-4-ol
• Synonyms: 4-Hydroxypyrimidine; 4-Pyrimidinol; 4(3H)-Pyrimidone; 4-Hydroxypyrimidine; Pyrimidin-4-ol; 4(3H)-嘧啶酮

Database IDs

• CAS Number: 51953-18-5; 51953-17-4
• EC Number: 257-545-4
• MDL Number: MFCD00038024; MFCD00006664; MFCD00167178
• Beilstein Number: 106975
• PubChem SID: 162032977
• PubChem CID: 20695

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.34062067
• LogD (pH = 7.4): 0.34062204
• Log P: 0.34062767
• Molar Refractivity: 25.0167 cm^3
• Polarizability: 9.176084 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.2889595
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C; 164-167°C
• Hydrophobicity(logP): -0.769

Safety Information

• Storage Warning: IRRITANT
• RTECS: UW7350000
• TSCA Listed: false; 是

Product Information

• Purity: 95%; 95+%; 98%; 98+%