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

• ChemBase ID: 25074
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: n1c2c([nH]c1COCC(=O)O)cccc2C
• Canonical SMILES: OC(=O)COCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C11H12N2O3/c1-7-3-2-4-8-11(7)13-9(12-8)5-16-6-10(14)15/h2-4H,5-6H2,1H3,(H,12,13)(H,14,15)
• InChIKey: JELKTODSTLXDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetic acid
• IUPAC Traditional name: [(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetic acid
• Synonyms: [(4-methyl-1H-benzimidazol-2-yl)methoxy]acetic acid; [(4-Methyl-1H-benzimidazol-2-yl)methoxy]-acetic acid

Database IDs

• CAS Number: 915924-02-6
• MDL Number: MFCD20502522; MFCD08691490
• PubChem SID: 160988381
• PubChem CID: 25218860

CALCULATED PROPERTIES

• Acid pKa: 3.912291
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38825166
• LogD (pH = 7.4): -1.9249394
• Log P: -0.1138506
• Molar Refractivity: 56.9884 cm^3
• Polarizability: 23.136047 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