3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-amido)benzoic acid

• ChemBase ID: 14433
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: c12c(c(oc1CCCC2)C)C(=O)Nc1cc(ccc1)C(=O)O
• Canonical SMILES: O=C(c1c(C)oc2c1CCCC2)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H17NO4/c1-10-15(13-7-2-3-8-14(13)22-10)16(19)18-12-6-4-5-11(9-12)17(20)21/h4-6,9H,2-3,7-8H2,1H3,(H,18,19)(H,20,21)
• InChIKey: GYIRFGYREKCEGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-amido)benzoic acid
• IUPAC Traditional name: 3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-amido)benzoic acid
• Synonyms: 3-[(2-Methyl-4,5,6,7-tetrahydro-benzofuran-3-carbonyl)-amino]-benzoic acid

Database IDs

• MDL Number: MFCD02152942
• PubChem SID: 160977740
• PubChem CID: 704206

CALCULATED PROPERTIES

• Acid pKa: 3.9185007
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6910003
• LogD (pH = 7.4): 0.07493283
• Log P: 3.2788682
• Molar Refractivity: 84.0245 cm^3
• Polarizability: 30.41368 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false