3-(7-bromo-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoic acid

• ChemBase ID: 257704
• Molecular Formular: C11H10BrNO4
• Molecular Mass: 300.1054
• Monoisotopic Mass: 298.97931981
• SMILES: N1(c2c(OCC1=O)cc(cc2)Br)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)COc2c1ccc(c2)Br
• InChI: InChI=1S/C11H10BrNO4/c12-7-1-2-8-9(5-7)17-6-10(14)13(8)4-3-11(15)16/h1-2,5H,3-4,6H2,(H,15,16)
• InChIKey: IWEVEABQPMVYFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-bromo-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(7-bromo-3-oxo-2H-1,4-benzoxazin-4-yl)propanoic acid
• Synonyms: 3-(7-bromo-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD11505521
• PubChem SID: 164313614
• PubChem CID: 39870226

CALCULATED PROPERTIES

• Acid pKa: 3.0860038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2811626
• LogD (pH = 7.4): -2.3610187
• Log P: 1.1024287
• Molar Refractivity: 62.3478 cm^3
• Polarizability: 24.247074 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.007

Product Information

• Purity: 95%