5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 115286
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1(noc(c1)c1cc2c(OC(C2)C)cc1)C(=O)O
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)c1onc(c1)C(=O)O
• InChI: InChI=1S/C13H11NO4/c1-7-4-9-5-8(2-3-11(9)17-7)12-6-10(13(15)16)14-18-12/h2-3,5-7H,4H2,1H3,(H,15,16)
• InChIKey: FDFUPAPRPNGHFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)isoxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11986442
• PubChem SID: 162101257
• PubChem CID: 44116711

CALCULATED PROPERTIES

• Acid pKa: 3.9060287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6473579
• LogD (pH = 7.4): -0.96322316
• Log P: 2.2472432
• Molar Refractivity: 63.5895 cm^3
• Polarizability: 25.01287 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.373

Product Information

• Purity: 95+%