(4-chloro-2-methoxy-6-methylpyrimidin-5-yl)(furan-2-yl)methanol

• ChemBase ID: 274756
• Molecular Formular: C11H11ClN2O3
• Molecular Mass: 254.66964
• Monoisotopic Mass: 254.0458199
• SMILES: n1c(c(c(nc1OC)C)C(c1occc1)O)Cl
• Canonical SMILES: COc1nc(C)c(c(n1)Cl)C(c1ccco1)O
• InChI: InChI=1S/C11H11ClN2O3/c1-6-8(9(15)7-4-3-5-17-7)10(12)14-11(13-6)16-2/h3-5,9,15H,1-2H3
• InChIKey: PRQLDDMVEXJZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2-methoxy-6-methylpyrimidin-5-yl)(furan-2-yl)methanol
• IUPAC Traditional name: (4-chloro-2-methoxy-6-methylpyrimidin-5-yl)(furan-2-yl)methanol
• Synonyms: (4-chloro-2-methoxy-6-methylpyrimidin-5-yl)(furan-2-yl)methanol

Database IDs

• MDL Number: MFCD18838967
• PubChem SID: 164330666
• PubChem CID: 54593352

CALCULATED PROPERTIES

• Acid pKa: 12.066969
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6035565
• LogD (pH = 7.4): 1.6035696
• Log P: 1.6035793
• Molar Refractivity: 63.0787 cm^3
• Polarizability: 23.795456 Å^3
• Polar Surface Area: 68.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.299

Product Information

• Purity: 95%