1-[2-(acetyloxy)ethyl]-2-methyl-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 10943
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: n1c(n(c2c1cc(C(=O)O)cc2)CCOC(=O)C)C
• Canonical SMILES: CC(=O)OCCn1c(C)nc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C13H14N2O4/c1-8-14-11-7-10(13(17)18)3-4-12(11)15(8)5-6-19-9(2)16/h3-4,7H,5-6H2,1-2H3,(H,17,18)
• InChIKey: IHHWJXUODPWVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(acetyloxy)ethyl]-2-methyl-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-[2-(acetyloxy)ethyl]-2-methyl-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-(2-Acetoxyethyl)-2-methyl-1H-benzoimidazole-5-carboxylic acid

Database IDs

• CAS Number: 92437-43-9
• MDL Number: MFCD00430891
• PubChem SID: 160974250
• PubChem CID: 784999

CALCULATED PROPERTIES

• Acid pKa: 2.3298738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64987224
• LogD (pH = 7.4): -1.5714277
• Log P: -0.59890264
• Molar Refractivity: 67.0059 cm^3
• Polarizability: 26.885906 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false