2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxylic acid

• ChemBase ID: 242504
• Molecular Formular: C8H5NO4
• Molecular Mass: 179.1296
• Monoisotopic Mass: 179.02185765
• SMILES: c12c(C(=O)O)cccc2[nH]c(=O)o1
• Canonical SMILES: OC(=O)c1cccc2c1oc(=O)[nH]2
• InChI: InChI=1S/C8H5NO4/c10-7(11)4-2-1-3-5-6(4)13-8(12)9-5/h1-3H,(H,9,12)(H,10,11)
• InChIKey: OPZIMCPFKGIVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxylic acid
• IUPAC Traditional name: 2-oxo-3H-1,3-benzoxazole-7-carboxylic acid
• Synonyms: 2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxylic acid

Database IDs

• MDL Number: MFCD20642281
• PubChem SID: 164298414
• PubChem CID: 71695420

CALCULATED PROPERTIES

• Acid pKa: 3.2225451
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2669202
• LogD (pH = 7.4): -2.4555194
• Log P: 0.98920953
• Molar Refractivity: 43.5204 cm^3
• Polarizability: 15.7790985 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 329 - 331°C
• Hydrophobicity(logP): 0.901

Product Information

• Purity: 95%