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

• ChemBase ID: 275353
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: n1c(oc2c1ccc(C(=O)O)c2)N
• Canonical SMILES: Nc1nc2c(o1)cc(cc2)C(=O)O
• InChI: InChI=1S/C8H6N2O3/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h1-3H,(H2,9,10)(H,11,12)
• InChIKey: YDSHCJMXVFSPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917335
• PubChem SID: 164331263
• PubChem CID: 54593645

CALCULATED PROPERTIES

• Acid pKa: 3.7398684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.93438715
• LogD (pH = 7.4): -2.459157
• Log P: 0.7287159
• Molar Refractivity: 44.153 cm^3
• Polarizability: 17.323383 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 337 - 339°C
• Hydrophobicity(logP): 1.173

Product Information

• Purity: 95%