3-(oxolane-2-amido)benzoic acid

• ChemBase ID: 254464
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H13NO4/c14-11(10-5-2-6-17-10)13-9-4-1-3-8(7-9)12(15)16/h1,3-4,7,10H,2,5-6H2,(H,13,14)(H,15,16)
• InChIKey: HQDKLCORJIEXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 669704-13-6
• MDL Number: MFCD04091206
• PubChem SID: 164310374
• PubChem CID: 2977517

CALCULATED PROPERTIES

• Acid pKa: 3.9190137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27520248
• LogD (pH = 7.4): -1.8914942
• Log P: 1.3121713
• Molar Refractivity: 61.9169 cm^3
• Polarizability: 23.082378 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.445

Product Information

• Purity: 95%