6-methyl-2,1-benzoxazole-3-carboxylic acid

• ChemBase ID: 118069
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c1(c2c(no1)cc(cc2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)noc2C(=O)O
• InChI: InChI=1S/C9H7NO3/c1-5-2-3-6-7(4-5)10-13-8(6)9(11)12/h2-4H,1H3,(H,11,12)
• InChIKey: GUZYODRFXJUUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,1-benzoxazole-3-carboxylic acid
• IUPAC Traditional name: 6-methyl-2,1-benzoxazole-3-carboxylic acid
• Synonyms: 6-methyl-2,1-benzisoxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD16653370
• PubChem SID: 162091085
• PubChem CID: 45496740

CALCULATED PROPERTIES

• Acid pKa: 2.8804467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76615405
• LogD (pH = 7.4): -1.6830622
• Log P: 1.8041238
• Molar Refractivity: 45.7531 cm^3
• Polarizability: 17.948027 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.367

Product Information

• Purity: 95+%