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

• ChemBase ID: 17737
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c12c(oc(=O)n1CCC(=O)O)ccc(c2)C
• Canonical SMILES: OC(=O)CCn1c(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C11H11NO4/c1-7-2-3-9-8(6-7)12(11(15)16-9)5-4-10(13)14/h2-3,6H,4-5H2,1H3,(H,13,14)
• InChIKey: FTSJMZOSLSBKME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
• Synonyms: 3-(5-Methyl-2-oxo-benzooxazol-3-yl)-propionic acid; 3-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid

Database IDs

• CAS Number: 71977-76-9
• MDL Number: MFCD02680573
• PubChem SID: 160981044
• PubChem CID: 2813389

CALCULATED PROPERTIES

• Acid pKa: 3.7880137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2896641
• LogD (pH = 7.4): -1.8437364
• Log P: 1.4241102
• Molar Refractivity: 55.2053 cm^3
• Polarizability: 21.187628 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