3-(5-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid

• ChemBase ID: 57706
• Molecular Formular: C10H8ClNO4
• Molecular Mass: 241.62782
• Monoisotopic Mass: 241.01418542
• SMILES: n1(c(=O)oc2c1cc(cc2)Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(=O)oc2c1cc(Cl)cc2
• InChI: InChI=1S/C10H8ClNO4/c11-6-1-2-8-7(5-6)12(10(15)16-8)4-3-9(13)14/h1-2,5H,3-4H2,(H,13,14)
• InChIKey: ODWSXTKSQNMMMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
• Synonyms: 3-(5-Chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid

Database IDs

• MDL Number: MFCD03085124
• PubChem SID: 162062469
• PubChem CID: 4396579

CALCULATED PROPERTIES

• Acid pKa: 3.3976355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5751027
• LogD (pH = 7.4): -1.888779
• Log P: 1.5147334
• Molar Refractivity: 54.9689 cm^3
• Polarizability: 21.389637 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false