2-methyl-1-(3,4,5-trimethoxyphenyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 35784
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: n1(c(nc2c1ccc(C(=O)O)c2)C)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)n1c(C)nc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C18H18N2O5/c1-10-19-13-7-11(18(21)22)5-6-14(13)20(10)12-8-15(23-2)17(25-4)16(9-12)24-3/h5-9H,1-4H3,(H,21,22)
• InChIKey: RBZOCMDZFLQPML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(3,4,5-trimethoxyphenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-1-(3,4,5-trimethoxyphenyl)-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-Methyl-1-(3,4,5-trimethoxyphenyl)-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD03021461
• PubChem SID: 160999091
• PubChem CID: 5048894

CALCULATED PROPERTIES

• Acid pKa: 2.327447
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.113436274
• LogD (pH = 7.4): -1.223641
• Log P: -0.018828558
• Molar Refractivity: 101.0486 cm^3
• Polarizability: 36.562187 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false