2-methyl-6-(6-methyl-1H-1,3-benzodiazol-2-yl)phenol

• ChemBase ID: 244957
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: c1(nc2c([nH]1)cc(cc2)C)c1c(c(ccc1)C)O
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)c1cccc(c1O)C
• InChI: InChI=1S/C15H14N2O/c1-9-6-7-12-13(8-9)17-15(16-12)11-5-3-4-10(2)14(11)18/h3-8,18H,1-2H3,(H,16,17)
• InChIKey: KNLZCILYJUKTDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12069244
• PubChem SID: 164300867
• PubChem CID: 43379515

CALCULATED PROPERTIES

• Acid pKa: 9.501596
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8733993
• LogD (pH = 7.4): 4.0020685
• Log P: 4.0075517
• Molar Refractivity: 82.1334 cm^3
• Polarizability: 29.126415 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 3.835

Product Information

• Purity: 95%