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

• ChemBase ID: 312433
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1C)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)Nc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C13H15NO4/c1-8-4-5-9(13(16)17)7-10(8)14-12(15)11-3-2-6-18-11/h4-5,7,11H,2-3,6H2,1H3,(H,14,15)(H,16,17)
• InChIKey: GKSYTSXHEUFQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(oxolane-2-amido)benzoic acid
• IUPAC Traditional name: 4-methyl-3-(oxolane-2-amido)benzoic acid
• Synonyms: 4-methyl-3-[(tetrahydro-2-furanylcarbonyl)amino]benzoic acid

Database IDs

• CAS Number: 669704-14-7
• MDL Number: MFCD04091207

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.255534
• Log P: 1.8255926
• Molar Refractivity: 66.9581 cm^3
• Polarizability: 24.838266 Å^3
• Polar Surface Area: 75.63 Å^2
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43854952