2-(2-benzyl-1H-1,3-benzodiazol-1-yl)acetic acid

• ChemBase ID: 24973
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)Cn1c(Cc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C16H14N2O2/c19-16(20)11-18-14-9-5-4-8-13(14)17-15(18)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
• InChIKey: YGQSPVGSEYRMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-benzyl-1H-1,3-benzodiazol-1-yl)acetic acid
• IUPAC Traditional name: (2-benzyl-1,3-benzodiazol-1-yl)acetic acid
• Synonyms: (2-Benzyl-1H-benzimidazol-1-yl)acetic acid; 2-(2-benzyl-1H-benzo[d]imidazol-1-yl)acetic acid

Database IDs

• CAS Number: 152342-26-2
• MDL Number: MFCD02227642
• PubChem SID: 160988280
• PubChem CID: 622352

CALCULATED PROPERTIES

• Acid pKa: 4.125707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4367001
• LogD (pH = 7.4): 0.06682879
• Log P: 1.550781
• Molar Refractivity: 75.1124 cm^3
• Polarizability: 30.200651 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.8

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%