2-(5-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)-6-methylphenol

• ChemBase ID: 245318
• Molecular Formular: C15H13FN2O
• Molecular Mass: 256.2749232
• Monoisotopic Mass: 256.10119127
• SMILES: c1(nc2c(n1C)ccc(c2)F)c1c(c(ccc1)C)O
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C)c1cccc(c1O)C
• InChI: InChI=1S/C15H13FN2O/c1-9-4-3-5-11(14(9)19)15-17-12-8-10(16)6-7-13(12)18(15)2/h3-8,19H,1-2H3
• InChIKey: HLDDYLZRZNBJNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)-6-methylphenol
• IUPAC Traditional name: 2-(5-fluoro-1-methyl-1,3-benzodiazol-2-yl)-6-methylphenol
• Synonyms: 2-(5-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)-6-methylphenol

Database IDs

• MDL Number: MFCD12720825
• PubChem SID: 164301228
• PubChem CID: 60785801

CALCULATED PROPERTIES

• Acid pKa: 9.490684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.791966
• LogD (pH = 7.4): 3.8560398
• Log P: 3.8605082
• Molar Refractivity: 82.2053 cm^3
• Polarizability: 28.697453 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.528

Product Information

• Purity: 95%