2-amino-6-chloropyrimidin-4-ol

• ChemBase ID: 244745
• Molecular Formular: C4H4ClN3O
• Molecular Mass: 145.54706
• Monoisotopic Mass: 145.00428944
• SMILES: n1c(nc(cc1Cl)O)N
• Canonical SMILES: Oc1cc(Cl)nc(n1)N
• InChI: InChI=1S/C4H4ClN3O/c5-2-1-3(9)8-4(6)7-2/h1H,(H3,6,7,8,9)
• InChIKey: VBWACOJLJYUFKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00006093
• PubChem SID: 164300655
• PubChem CID: 70948

CALCULATED PROPERTIES

• Acid pKa: 11.630182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0146967
• LogD (pH = 7.4): 1.0146842
• Log P: 1.0147096
• Molar Refractivity: 35.5292 cm^3
• Polarizability: 12.373084 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.67

Product Information

• Purity: 95%