2-[2-(naphthalen-1-ylmethyl)-1H-1,3-benzodiazol-1-yl]acetic acid

• ChemBase ID: 251660
• Molecular Formular: C20H16N2O2
• Molecular Mass: 316.35324
• Monoisotopic Mass: 316.12117776
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)O)Cc1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)Cn1c(Cc2cccc3c2cccc3)nc2c1cccc2
• InChI: InChI=1S/C20H16N2O2/c23-20(24)13-22-18-11-4-3-10-17(18)21-19(22)12-15-8-5-7-14-6-1-2-9-16(14)15/h1-11H,12-13H2,(H,23,24)
• InChIKey: QBGQHQHUBGJWIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(naphthalen-1-ylmethyl)-1H-1,3-benzodiazol-1-yl]acetic acid
• IUPAC Traditional name: [2-(naphthalen-1-ylmethyl)-1,3-benzodiazol-1-yl]acetic acid
• Synonyms: [2-(1-naphthylmethyl)-1H-benzimidazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD08691098
• PubChem SID: 164307570
• PubChem CID: 16226942

CALCULATED PROPERTIES

• Acid pKa: 4.206804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4779656
• LogD (pH = 7.4): 1.0935152
• Log P: 2.5894365
• Molar Refractivity: 91.5626 cm^3
• Polarizability: 37.769672 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.974

Product Information

• Purity: 95%