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

• ChemBase ID: 31825
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: n1c(n(c2c1cccc2)C)COCC(=O)O
• Canonical SMILES: OC(=O)COCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C11H12N2O3/c1-13-9-5-3-2-4-8(9)12-10(13)6-16-7-11(14)15/h2-5H,6-7H2,1H3,(H,14,15)
• InChIKey: OTVNOCARSDKQRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11052242
• PubChem SID: 160995132
• PubChem CID: 25219104

CALCULATED PROPERTIES

• Acid pKa: 3.8300796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6956597
• LogD (pH = 7.4): -2.2755964
• Log P: -0.056551076
• Molar Refractivity: 56.8439 cm^3
• Polarizability: 23.1331 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false