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

• ChemBase ID: 25121
• Molecular Formular: C10H9FN2O3
• Molecular Mass: 224.1884632
• Monoisotopic Mass: 224.05972038
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)O
• Canonical SMILES: OC(=O)COCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C10H9FN2O3/c11-6-1-2-7-8(3-6)13-9(12-7)4-16-5-10(14)15/h1-3H,4-5H2,(H,12,13)(H,14,15)
• InChIKey: GOLCDBPMTPLXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915920-11-5
• MDL Number: MFCD08691649; MFCD20502581
• PubChem SID: 160988428
• PubChem CID: 25218864

CALCULATED PROPERTIES

• Acid pKa: 3.4644809
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0970058
• LogD (pH = 7.4): -2.4994318
• Log P: -0.42993078
• Molar Refractivity: 52.1636 cm^3
• Polarizability: 21.105751 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