2-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methoxy]acetic acid

• ChemBase ID: 25140
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: n1c2c([nH]c1COCC(=O)O)cc(c(c2)C)C
• Canonical SMILES: OC(=O)COCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C12H14N2O3/c1-7-3-9-10(4-8(7)2)14-11(13-9)5-17-6-12(15)16/h3-4H,5-6H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: WQCAQKPXPYEKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methoxy]acetic acid
• IUPAC Traditional name: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methoxy]acetic acid
• Synonyms: [(5,6-Dimethyl-1H-benzimidazol-2-yl)methoxy]-acetic acid

Database IDs

• MDL Number: MFCD09971871
• PubChem SID: 160988447
• PubChem CID: 28307402

CALCULATED PROPERTIES

• Acid pKa: 3.5857704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.061277788
• LogD (pH = 7.4): -1.461718
• Log P: 0.14151794
• Molar Refractivity: 62.0296 cm^3
• Polarizability: 24.894804 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false