2-methyl-3-(oxolane-2-amido)benzoic acid

• ChemBase ID: 312524
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: C(=O)(Nc1c(c(C(=O)O)ccc1)C)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)Nc1cccc(c1C)C(=O)O
• InChI: InChI=1S/C13H15NO4/c1-8-9(13(16)17)4-2-5-10(8)14-12(15)11-6-3-7-18-11/h2,4-5,11H,3,6-7H2,1H3,(H,14,15)(H,16,17)
• InChIKey: BRKAIKMVNULTPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(oxolane-2-amido)benzoic acid
• IUPAC Traditional name: 2-methyl-3-(oxolane-2-amido)benzoic acid
• Synonyms: 2-methyl-3-[(tetrahydro-2-furanylcarbonyl)amino]benzoic acid

Database IDs

• CAS Number: 876890-63-0
• MDL Number: MFCD06091787

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14340205
• LogD (pH = 7.4): -1.427155
• Log P: 1.8255926
• Molar Refractivity: 66.9581 cm^3
• Polarizability: 24.839249 Å^3
• Polar Surface Area: 75.63 Å^2