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

• ChemBase ID: 10935
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: n1c(n(c2c1cc(C(=O)O)cc2)CCO)C
• Canonical SMILES: OCCn1c(C)nc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C11H12N2O3/c1-7-12-9-6-8(11(15)16)2-3-10(9)13(7)4-5-14/h2-3,6,14H,4-5H2,1H3,(H,15,16)
• InChIKey: PLZYWTUVQMJZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 279227-02-0
• MDL Number: MFCD00454401
• PubChem SID: 160974242
• PubChem CID: 740249

CALCULATED PROPERTIES

• Acid pKa: 2.3298748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0909956
• LogD (pH = 7.4): -2.0124052
• Log P: -1.0400461
• Molar Refractivity: 57.8544 cm^3
• Polarizability: 22.96366 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