2-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methoxy]acetic acid

• ChemBase ID: 25139
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: n1c2c([nH]c1COCC(=O)O)ccc(c2C)C
• Canonical SMILES: OC(=O)COCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C12H14N2O3/c1-7-3-4-9-12(8(7)2)14-10(13-9)5-17-6-11(15)16/h3-4H,5-6H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: HETFWMKZNCFNNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methoxy]acetic acid
• IUPAC Traditional name: [(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methoxy]acetic acid
• Synonyms: [(4,5-Dimethyl-1H-benzimidazol-2-yl)methoxy]-acetic acid

Database IDs

• MDL Number: MFCD09971870
• PubChem SID: 160988446
• PubChem CID: 28307400

CALCULATED PROPERTIES

• Acid pKa: 3.8068392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.043797188
• LogD (pH = 7.4): -1.3633101
• Log P: 0.2145537
• Molar Refractivity: 62.0296 cm^3
• Polarizability: 24.896212 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