3-(6-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid

• ChemBase ID: 30984
• Molecular Formular: C10H8ClNO4
• Molecular Mass: 241.62782
• Monoisotopic Mass: 241.01418542
• SMILES: c1(=O)n(c2c(o1)cc(cc2)Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(=O)oc2c1ccc(c2)Cl
• InChI: InChI=1S/C10H8ClNO4/c11-6-1-2-7-8(5-6)16-10(15)12(7)4-3-9(13)14/h1-2,5H,3-4H2,(H,13,14)
• InChIKey: MFDFGXAEYPOBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
• Synonyms: 3-(6-Chloro-2-oxo-benzooxazol-3-yl)-propionic acid; 3-(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid

Database IDs

• CAS Number: 17124-56-0
• MDL Number: MFCD07339245
• PubChem SID: 160994291
• PubChem CID: 6484313

CALCULATED PROPERTIES

• Acid pKa: 3.3970726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5756414
• LogD (pH = 7.4): -1.8889208
• Log P: 1.5147334
• Molar Refractivity: 54.9689 cm^3
• Polarizability: 21.392792 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.638

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%