4-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-4-oxobutanoic acid

• ChemBase ID: 271303
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: N1(c2c(OCC1)cccc2)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C12H13NO4/c14-11(5-6-12(15)16)13-7-8-17-10-4-2-1-3-9(10)13/h1-4H,5-8H2,(H,15,16)
• InChIKey: QVSUSQBDPRFQKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoic acid
• Synonyms: 4-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD12438461
• PubChem SID: 164327213
• PubChem CID: 6624342

CALCULATED PROPERTIES

• Acid pKa: 3.9713984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96627176
• LogD (pH = 7.4): -2.604556
• Log P: 0.5706888
• Molar Refractivity: 59.4244 cm^3
• Polarizability: 23.095373 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.095

Product Information

• Purity: 95%