4-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)butanoic acid

• ChemBase ID: 13852
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c12n(c(=O)oc1cccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C11H11NO4/c13-10(14)6-3-7-12-8-4-1-2-5-9(8)16-11(12)15/h1-2,4-5H,3,6-7H2,(H,13,14)
• InChIKey: SRSAVCBMZKGUNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)butanoic acid
• IUPAC Traditional name: 4-(2-oxo-1,3-benzoxazol-3-yl)butanoic acid
• Synonyms: 4-(2-oxobenzo[d]oxazol-3(2H)-yl)butanoic acid; 4-(2-oxo-1,3-benzoxazol-3(2H)-yl)butanoic acid; 4-(2-Oxo-benzooxazol-3-yl)-butyric acid

Database IDs

• CAS Number: 13610-66-7
• MDL Number: MFCD00694728
• PubChem SID: 160977159
• PubChem CID: 843784

CALCULATED PROPERTIES

• Acid pKa: 3.778885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52324295
• LogD (pH = 7.4): -2.0726027
• Log P: 1.1993499
• Molar Refractivity: 54.9191 cm^3
• Polarizability: 21.260689 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.2

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds