2-(2,5,6-trimethyl-1H-1,3-benzodiazol-1-yl)acetic acid

• ChemBase ID: 17273
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: c12n(c(nc1cc(c(c2)C)C)C)CC(=O)O
• Canonical SMILES: Cc1nc2c(n1CC(=O)O)cc(c(c2)C)C
• InChI: InChI=1S/C12H14N2O2/c1-7-4-10-11(5-8(7)2)14(6-12(15)16)9(3)13-10/h4-5H,6H2,1-3H3,(H,15,16)
• InChIKey: FROBVNDNVPFNRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5,6-trimethyl-1H-1,3-benzodiazol-1-yl)acetic acid
• IUPAC Traditional name: (2,5,6-trimethyl-1,3-benzodiazol-1-yl)acetic acid
• Synonyms: (2,5,6-Trimethyl-benzoimidazol-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD07186458
• PubChem SID: 160980580
• PubChem CID: 3159720

CALCULATED PROPERTIES

• Acid pKa: 4.2282553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50022316
• LogD (pH = 7.4): -0.15832992
• Log P: 0.45211282
• Molar Refractivity: 60.4729 cm^3
• Polarizability: 24.119192 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false