2-methyl-1,3-benzoxazole-5-carboxylic acid

• ChemBase ID: 289717
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: O=C(c1ccc2oc(C)nc2c1)O
• Canonical SMILES: Cc1oc2c(n1)cc(cc2)C(=O)O
• InChI: InChI=1S/C9H7NO3/c1-5-10-7-4-6(9(11)12)2-3-8(7)13-5/h2-4H,1H3,(H,11,12)
• InChIKey: ICISTTBZCYNXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzoxazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-1,3-benzoxazole-5-carboxylic acid
• Synonyms: 2-Methylbenzo[d]oxazole-5-carboxylic acid

Database IDs

• CAS Number: 90322-32-0
• MDL Number: MFCD09759125
• PubChem SID: 180675248
• PubChem CID: 23282284

CALCULATED PROPERTIES

• Acid pKa: 3.772723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6281184
• LogD (pH = 7.4): -2.1742232
• Log P: 1.1005131
• Molar Refractivity: 44.42 cm^3
• Polarizability: 17.928822 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%