2-chloropyrimidin-5-ol

• ChemBase ID: 63429
• Molecular Formular: C4H3ClN2O
• Molecular Mass: 130.53242
• Monoisotopic Mass: 129.99339041
• SMILES: c1nc(Cl)ncc1O
• Canonical SMILES: Oc1cnc(nc1)Cl
• InChI: InChI=1S/C4H3ClN2O/c5-4-6-1-3(8)2-7-4/h1-2,8H
• InChIKey: BOGPIHXNWPTGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyrimidin-5-ol
• IUPAC Traditional name: 2-chloropyrimidin-5-ol
• Synonyms: 2-Chloro-5-hydroxypyrimidine

Database IDs

• CAS Number: 4983-28-2
• MDL Number: MFCD09743796
• PubChem SID: 162029168
• PubChem CID: 14595700

CALCULATED PROPERTIES

• Acid pKa: 7.6554437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6517618
• LogD (pH = 7.4): 0.46819207
• Log P: 0.6547205
• Molar Refractivity: 30.2018 cm^3
• Polarizability: 11.247516 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%