4-acetyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid

• ChemBase ID: 248701
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: N1(CC(Oc2c1cccc2)C(=O)O)C(=O)C
• Canonical SMILES: OC(=O)C1Oc2ccccc2N(C1)C(=O)C
• InChI: InChI=1S/C11H11NO4/c1-7(13)12-6-10(11(14)15)16-9-5-3-2-4-8(9)12/h2-5,10H,6H2,1H3,(H,14,15)
• InChIKey: JQHWVJDPKXKVMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92288-75-0
• MDL Number: MFCD06655565
• PubChem SID: 164304611
• PubChem CID: 4962131

CALCULATED PROPERTIES

• Acid pKa: 3.3867474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6644758
• LogD (pH = 7.4): -2.9704618
• Log P: 0.43576565
• Molar Refractivity: 54.361 cm^3
• Polarizability: 21.268179 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.461

Product Information

• Purity: 95%