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

• ChemBase ID: 30094
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C9H7NO4/c11-8(12)5-10-6-3-1-2-4-7(6)14-9(10)13/h1-4H,5H2,(H,11,12)
• InChIKey: PHIUXGVYFVAGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13610-49-6
• MDL Number: MFCD01547452
• PubChem SID: 160993401
• PubChem CID: 737119

CALCULATED PROPERTIES

• Acid pKa: 3.2795277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5285901
• LogD (pH = 7.4): -2.756681
• Log P: 0.673676
• Molar Refractivity: 45.4647 cm^3
• Polarizability: 17.617062 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Partition Coefficient: 0.869
• Hydrophobicity(logP): 0.84

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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