6-chloropyrimidin-4-ol

• ChemBase ID: 66780
• Molecular Formular: C4H3ClN2O
• Molecular Mass: 130.53242
• Monoisotopic Mass: 129.99339041
• SMILES: c1nc(cc(n1)Cl)O
• Canonical SMILES: Oc1ncnc(c1)Cl
• InChI: InChI=1S/C4H3ClN2O/c5-3-1-4(8)7-2-6-3/h1-2H,(H,6,7,8)
• InChIKey: AXFABVAPHSWFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyrimidin-4-ol
• IUPAC Traditional name: 6-chloropyrimidin-4-ol
• Synonyms: 6-chloro-4-pyrimidinol; 6-Chloro-4(1H)-Pyrimidinone; 6-Chloro-4(3H)-pyrimidinone; 6-chloro-4-Pyrimidinol; 4-Chloropyrimidin-6-one; NSC 618279; 4-Chloro-6-hydroxypyrimidine; 6-chloropyrimidin-4-ol; 6-Chloro-4-hydroxypyrimidine

Database IDs

• CAS Number: 4765-77-9
• MDL Number: MFCD00233957
• PubChem SID: 162032516
• PubChem CID: 358318

CALCULATED PROPERTIES

• Acid pKa: 11.146913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1648484
• LogD (pH = 7.4): 1.1647729
• Log P: 1.1648495
• Molar Refractivity: 30.8828 cm^3
• Polarizability: 11.198022 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Off-White to Pale Yellowish Solid
• Melting Point: 192-194°C; 195 - 197°C
• Hydrophobicity(logP): 1.07

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%; 98%