5-amino-6-chloropyrimidin-4-ol

• ChemBase ID: 11708
• Molecular Formular: C4H4ClN3O
• Molecular Mass: 145.54706
• Monoisotopic Mass: 145.00428944
• SMILES: c1(c(ncnc1O)Cl)N
• Canonical SMILES: Nc1c(O)ncnc1Cl
• InChI: InChI=1S/C4H4ClN3O/c5-3-2(6)4(9)8-1-7-3/h1H,6H2,(H,7,8,9)
• InChIKey: LVMZMDMVDWIZAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-chloropyrimidin-4-ol
• IUPAC Traditional name: 5-amino-6-chloropyrimidin-4-ol
• Synonyms: 5-Amino-6-chloro-pyrimidin-4-ol

Database IDs

• MDL Number: MFCD03701724
• PubChem SID: 160975015
• PubChem CID: 230642

CALCULATED PROPERTIES

• Acid pKa: 12.8776045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33592343
• LogD (pH = 7.4): 0.33592212
• Log P: 0.33592355
• Molar Refractivity: 35.5832 cm^3
• Polarizability: 12.37845 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false