2-(1-chloroethyl)-6-methylpyrimidin-4-ol

• ChemBase ID: 237420
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: n1c(nc(cc1O)C)C(Cl)C
• Canonical SMILES: Cc1cc(O)nc(n1)C(Cl)C
• InChI: InChI=1S/C7H9ClN2O/c1-4-3-6(11)10-7(9-4)5(2)8/h3,5H,1-2H3,(H,9,10,11)
• InChIKey: DKGCWHLFPSBYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-chloroethyl)-6-methylpyrimidin-4-ol
• IUPAC Traditional name: 2-(1-chloroethyl)-6-methylpyrimidin-4-ol
• Synonyms: 2-(1-chloroethyl)-6-methylpyrimidin-4-ol

Database IDs

• MDL Number: MFCD22375235
• PubChem SID: 164293330
• PubChem CID: 71755928

CALCULATED PROPERTIES

• Acid pKa: 11.889393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2040482
• LogD (pH = 7.4): 2.2040377
• Log P: 2.2040515
• Molar Refractivity: 43.4797 cm^3
• Polarizability: 16.46941 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.899

Product Information

• Purity: 95%