2-(3-methoxyphenyl)-1H-1,3-benzodiazole

• ChemBase ID: 259997
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: c1(nc2c([nH]1)cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H12N2O/c1-17-11-6-4-5-10(9-11)14-15-12-7-2-3-8-13(12)16-14/h2-9H,1H3,(H,15,16)
• InChIKey: XAMZPXRUPPCGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1H-1,3-benzodiazole
• Synonyms: 2-(3-methoxyphenyl)-1H-1,3-benzodiazole

Database IDs

• CAS Number: 36677-36-8
• MDL Number: MFCD00436742
• PubChem SID: 164315907
• PubChem CID: 794634

CALCULATED PROPERTIES

• Acid pKa: 11.448259
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9878705
• LogD (pH = 7.4): 3.1244862
• Log P: 3.126603
• Molar Refractivity: 76.5333 cm^3
• Polarizability: 27.516512 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.685

Product Information

• Purity: 95%