1-(2-hydroxyethyl)-5-methyl-1H-1,3-benzodiazole-2-carboxylic acid

• ChemBase ID: 17952
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c12n(c(nc1cc(cc2)C)C(=O)O)CCO
• Canonical SMILES: OCCn1c(nc2c1ccc(c2)C)C(=O)O
• InChI: InChI=1S/C11H12N2O3/c1-7-2-3-9-8(6-7)12-10(11(15)16)13(9)4-5-14/h2-3,6,14H,4-5H2,1H3,(H,15,16)
• InChIKey: XKPZZKQFIIQUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-5-methyl-1H-1,3-benzodiazole-2-carboxylic acid
• IUPAC Traditional name: 1-(2-hydroxyethyl)-5-methyl-1,3-benzodiazole-2-carboxylic acid
• Synonyms: 1-(2-Hydroxy-ethyl)-5-methyl-1H-benzoimidazole-2-carboxylic acid

Database IDs

• MDL Number: MFCD07790315
• PubChem SID: 160981259
• PubChem CID: 6494991

CALCULATED PROPERTIES

• Acid pKa: 1.7306386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0963236
• LogD (pH = 7.4): -2.1288762
• Log P: 0.5279804
• Molar Refractivity: 57.9321 cm^3
• Polarizability: 22.977867 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false