5-(2-ethyl-1H-1,3-benzodiazol-1-yl)-5-oxopentanoic acid

• ChemBase ID: 11224
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: n1(c(nc2c1cccc2)CC)C(=O)CCCC(=O)O
• Canonical SMILES: CCc1nc2c(n1C(=O)CCCC(=O)O)cccc2
• InChI: InChI=1S/C14H16N2O3/c1-2-12-15-10-6-3-4-7-11(10)16(12)13(17)8-5-9-14(18)19/h3-4,6-7H,2,5,8-9H2,1H3,(H,18,19)
• InChIKey: PBPQFTVCHKZSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethyl-1H-1,3-benzodiazol-1-yl)-5-oxopentanoic acid
• IUPAC Traditional name: 5-(2-ethyl-1,3-benzodiazol-1-yl)-5-oxopentanoic acid
• Synonyms: 5-(2-Ethyl-benzoimidazol-1-yl)-5-oxo-pentanoic acid

Database IDs

• CAS Number: 380491-73-6
• MDL Number: MFCD02225665
• PubChem SID: 160974531
• PubChem CID: 808726

CALCULATED PROPERTIES

• Acid pKa: 4.2566295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3987746
• LogD (pH = 7.4): -1.3277041
• Log P: 1.5705252
• Molar Refractivity: 68.8007 cm^3
• Polarizability: 28.023127 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false