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

• ChemBase ID: 258604
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: N1(C(=O)Nc2ccccc2)CC(Oc2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1Oc2ccccc2N(C1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C16H14N2O4/c19-15(20)14-10-18(12-8-4-5-9-13(12)22-14)16(21)17-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,21)(H,19,20)
• InChIKey: WPUYTIZUANBMLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09728515
• PubChem SID: 164314514
• PubChem CID: 16781816

CALCULATED PROPERTIES

• Acid pKa: 3.412654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26799566
• LogD (pH = 7.4): -1.056238
• Log P: 2.3434646
• Molar Refractivity: 79.4928 cm^3
• Polarizability: 30.100092 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.214

Product Information

• Purity: 95%