4-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid

• ChemBase ID: 260837
• Molecular Formular: C14H11NO5
• Molecular Mass: 273.24084
• Monoisotopic Mass: 273.06372246
• SMILES: N1(C(=O)c2occc2)CC(Oc2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1Oc2ccccc2N(C1)C(=O)c1ccco1
• InChI: InChI=1S/C14H11NO5/c16-13(11-6-3-7-19-11)15-8-12(14(17)18)20-10-5-2-1-4-9(10)15/h1-7,12H,8H2,(H,17,18)
• InChIKey: SWJMTZMBKZJJGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
• IUPAC Traditional name: 4-(furan-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
• Synonyms: 4-(furan-2-ylcarbonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD06660852
• PubChem SID: 164316747
• PubChem CID: 16767544

CALCULATED PROPERTIES

• Acid pKa: 3.449182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6902862
• LogD (pH = 7.4): -2.0397623
• Log P: 1.3501867
• Molar Refractivity: 67.4224 cm^3
• Polarizability: 25.895733 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.862

Product Information

• Purity: 95%