4-[2-(methoxymethyl)-1H-1,3-benzodiazol-1-yl]butanoic acid

• ChemBase ID: 31502
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: n1c(n(c2c1cccc2)CCCC(=O)O)COC
• Canonical SMILES: COCc1nc2c(n1CCCC(=O)O)cccc2
• InChI: InChI=1S/C13H16N2O3/c1-18-9-12-14-10-5-2-3-6-11(10)15(12)8-4-7-13(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,16,17)
• InChIKey: REWVEHLZLYFMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(methoxymethyl)-1H-1,3-benzodiazol-1-yl]butanoic acid
• IUPAC Traditional name: 4-[2-(methoxymethyl)-1,3-benzodiazol-1-yl]butanoic acid
• Synonyms: 4-(2-Methoxymethyl-benzoimidazol-1-yl)-butyric acid

Database IDs

• MDL Number: MFCD08277426
• PubChem SID: 160994809
• PubChem CID: 40695351

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.317719
• LogD (pH = 7.4): -1.3996713
• Log P: 0.6551129
• Molar Refractivity: 66.2983 cm^3
• Polarizability: 26.89024 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.22117
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false