3-(6-chloro-2-oxo-2H-1,4-benzoxazin-3-yl)propanoic acid

• ChemBase ID: 249653
• Molecular Formular: C11H8ClNO4
• Molecular Mass: 253.63852
• Monoisotopic Mass: 253.01418542
• SMILES: n1c(c(=O)oc2c1cc(cc2)Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc2cc(Cl)ccc2oc1=O
• InChI: InChI=1S/C11H8ClNO4/c12-6-1-3-9-8(5-6)13-7(11(16)17-9)2-4-10(14)15/h1,3,5H,2,4H2,(H,14,15)
• InChIKey: WCRDDKVERFEJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloro-2-oxo-2H-1,4-benzoxazin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(6-chloro-2-oxo-1,4-benzoxazin-3-yl)propanoic acid
• Synonyms: 3-(6-chloro-2-oxo-2H-1,4-benzoxazin-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD03300560
• PubChem SID: 164305563
• PubChem CID: 714501

CALCULATED PROPERTIES

• Acid pKa: 3.3653786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27656242
• LogD (pH = 7.4): -1.5673293
• Log P: 1.84408
• Molar Refractivity: 60.9221 cm^3
• Polarizability: 22.794231 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 190°C
• Hydrophobicity(logP): 0.938

Product Information

• Purity: 95%