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

• ChemBase ID: 10818
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: c1(=O)n(c2c(o1)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C10H9NO4/c12-9(13)5-6-11-7-3-1-2-4-8(7)15-10(11)14/h1-4H,5-6H2,(H,12,13)
• InChIKey: BMLRDVCKJXMASM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13610-59-8
• MDL Number: MFCD00052166
• PubChem SID: 160974125
• PubChem CID: 720147

CALCULATED PROPERTIES

• Molar Refractivity: 50.1641 cm^3
• Polarizability: 19.437204 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.640916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9451839
• LogD (pH = 7.4): -2.4176316
• Log P: 0.91068876

PROPERTIES

Physical Property

• Melting Point: 124-126°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%