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

• ChemBase ID: 18639
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: c1(=O)n(c2c(o1)cccc2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1c(=O)oc2c1cccc2)C
• InChI: InChI=1S/C10H9NO4/c1-6(9(12)13)11-7-4-2-3-5-8(7)15-10(11)14/h2-6H,1H3,(H,12,13)
• InChIKey: UUBVLNODMJCOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13610-53-2
• MDL Number: MFCD08144093
• PubChem SID: 160981946
• PubChem CID: 6484167

CALCULATED PROPERTIES

• Acid pKa: 3.3699756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8738165
• LogD (pH = 7.4): -2.1678708
• Log P: 1.2424402
• Molar Refractivity: 49.9586 cm^3
• Polarizability: 19.436592 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.369

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%