(4-chloropyrimidin-2-yl)methanol

• ChemBase ID: 815669
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: C(O)c1nc(ccn1)Cl
• Canonical SMILES: OCc1nc(Cl)ccn1
• InChI: InChI=1S/C5H5ClN2O/c6-4-1-2-7-5(3-9)8-4/h1-2,9H,3H2
• InChIKey: CRABMBGSETWPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloropyrimidin-2-yl)methanol
• IUPAC Traditional name: (4-chloropyrimidin-2-yl)methanol
• Synonyms: (4-chloropyrimidin-2-yl)methanol

Database IDs

• CAS Number: 1093880-89-7

CALCULATED PROPERTIES

• Acid pKa: 13.499095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6098462
• LogD (pH = 7.4): 0.60986114
• Log P: 0.6098617
• Molar Refractivity: 34.915 cm^3
• Polarizability: 13.018072 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%