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

• ChemBase ID: 35284
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1c(n(c2c1cc(CC(=O)O)cc2)CC)C
• Canonical SMILES: CCn1c(C)nc2c1ccc(c2)CC(=O)O
• InChI: InChI=1S/C12H14N2O2/c1-3-14-8(2)13-10-6-9(7-12(15)16)4-5-11(10)14/h4-6H,3,7H2,1-2H3,(H,15,16)
• InChIKey: NSMBWZGCHADSEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethyl-2-methyl-1H-1,3-benzodiazol-5-yl)acetic acid
• IUPAC Traditional name: (1-ethyl-2-methyl-1,3-benzodiazol-5-yl)acetic acid
• Synonyms: (1-Ethyl-2-methyl-1H-benzimidazol-5-yl)acetic acid

Database IDs

• MDL Number: MFCD11901741
• PubChem SID: 160998591
• PubChem CID: 25219652

CALCULATED PROPERTIES

• Acid pKa: 4.443603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14382616
• LogD (pH = 7.4): -0.99780196
• Log P: 0.19413567
• Molar Refractivity: 60.3621 cm^3
• Polarizability: 24.194551 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false