2-(chloromethyl)-6-ethylpyrimidin-4-ol

• ChemBase ID: 237849
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: n1c(cc(nc1CCl)CC)O
• Canonical SMILES: CCc1cc(O)nc(n1)CCl
• InChI: InChI=1S/C7H9ClN2O/c1-2-5-3-7(11)10-6(4-8)9-5/h3H,2,4H2,1H3,(H,9,10,11)
• InChIKey: JJJNLGGQUMCNOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-ethylpyrimidin-4-ol
• IUPAC Traditional name: 2-(chloromethyl)-6-ethylpyrimidin-4-ol
• Synonyms: 2-(chloromethyl)-6-ethylpyrimidin-4-ol

Database IDs

• MDL Number: MFCD22375283
• PubChem SID: 164293759
• PubChem CID: 13091084

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3285227
• LogD (pH = 7.4): 2.3285115
• Log P: 2.3285255
• Molar Refractivity: 43.6127 cm^3
• Polarizability: 16.468216 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.874872

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.899

Product Information

• Purity: 95%