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

• ChemBase ID: 25083
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)O
• Canonical SMILES: OC(=O)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C11H12N2O3/c1-7-2-3-8-9(4-7)13-10(12-8)5-16-6-11(14)15/h2-4H,5-6H2,1H3,(H,12,13)(H,14,15)
• InChIKey: LUAQWCRZVCGWMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 876716-55-1
• MDL Number: MFCD07643236; MFCD09971872
• PubChem SID: 160988390
• PubChem CID: 6484176

CALCULATED PROPERTIES

• Acid pKa: 3.6864939
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.558118
• LogD (pH = 7.4): -2.037634
• Log P: -0.052362904
• Molar Refractivity: 56.9884 cm^3
• Polarizability: 23.13464 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