6-amino-2-chloropyrimidin-4-ol

• ChemBase ID: 287584
• Molecular Formular: C4H4ClN3O
• Molecular Mass: 145.54706
• Monoisotopic Mass: 145.00428944
• SMILES: Nc1nc(Cl)nc(O)c1
• Canonical SMILES: Nc1cc(O)nc(n1)Cl
• InChI: InChI=1S/C4H4ClN3O/c5-4-7-2(6)1-3(9)8-4/h1H,(H3,6,7,8,9)
• InChIKey: CZOBFXHVXPTWPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-chloropyrimidin-4-ol
• IUPAC Traditional name: 6-amino-2-chloropyrimidin-4-ol
• Synonyms: 6-Amino-2-chloropyrimidin-4-ol

Database IDs

• CAS Number: 52386-11-5
• MDL Number: MFCD11046964
• PubChem SID: 180673115
• PubChem CID: 12258837

CALCULATED PROPERTIES

• Acid pKa: 11.652542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0147053
• LogD (pH = 7.4): 1.0146855
• Log P: 1.0147096
• Molar Refractivity: 35.5292 cm^3
• Polarizability: 12.425765 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%