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

• ChemBase ID: 803336
• Molecular Formular: C9H4N2O3
• Molecular Mass: 188.13966
• Monoisotopic Mass: 188.022192
• SMILES: c12oc(nc1ccc(c2)C#N)C(=O)O
• Canonical SMILES: N#Cc1ccc2c(c1)oc(n2)C(=O)O
• InChI: InChI=1S/C9H4N2O3/c10-4-5-1-2-6-7(3-5)14-8(11-6)9(12)13/h1-3H,(H,12,13)
• InChIKey: OXLNGCSOLRRLEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyano-1,3-benzoxazole-2-carboxylic acid
• IUPAC Traditional name: 6-cyano-1,3-benzoxazole-2-carboxylic acid
• Synonyms: 6-CYANO-1,3-BENZOXAZOLE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.6824245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5301116
• LogD (pH = 7.4): -2.2911005
• Log P: 1.2110894
• Molar Refractivity: 45.1781 cm^3
• Polarizability: 18.04176 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%