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

• ChemBase ID: 252498
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: n1(c(nc2c1cccc2)COc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(COc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C16H14N2O3/c19-16(20)10-18-14-9-5-4-8-13(14)17-15(18)11-21-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
• InChIKey: JHCQBJMAELFRHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06335036
• PubChem SID: 164308408
• PubChem CID: 3803820

CALCULATED PROPERTIES

• Acid pKa: 3.7249467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9868433
• LogD (pH = 7.4): -0.5909233
• Log P: 1.6660312
• Molar Refractivity: 76.3526 cm^3
• Polarizability: 30.94435 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.65

Product Information

• Purity: 95%