4-chloropyrimidin-2-ol

• ChemBase ID: 180562
• Molecular Formular: C4H3ClN2O
• Molecular Mass: 130.53242
• Monoisotopic Mass: 129.99339041
• SMILES: c1(nc(ccn1)Cl)O
• Canonical SMILES: Clc1ccnc(n1)O
• InChI: InChI=1S/C4H3ClN2O/c5-3-1-2-6-4(8)7-3/h1-2H,(H,6,7,8)
• InChIKey: KVHNGYWHLLJFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyrimidin-2-ol
• IUPAC Traditional name: 4-chloropyrimidin-2-ol
• Synonyms: 4-Chloro-pyrimidin-2-ol; 4-chloropyrimidin-2-ol

Database IDs

• CAS Number: 80927-55-5
• PubChem SID: 164236472
• PubChem CID: 13244894

CALCULATED PROPERTIES

• Acid pKa: 12.431706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2491778
• LogD (pH = 7.4): 1.249174
• Log P: 1.249178
• Molar Refractivity: 30.5153 cm^3
• Polarizability: 11.203059 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%