5-hydroxybenzene-1,3-dicarboxamide

• ChemBase ID: 287873
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: O=C(N)c1cc(O)cc(C(=O)N)c1
• Canonical SMILES: Oc1cc(cc(c1)C(=O)N)C(=O)N
• InChI: InChI=1S/C8H8N2O3/c9-7(12)4-1-5(8(10)13)3-6(11)2-4/h1-3,11H,(H2,9,12)(H2,10,13)
• InChIKey: DAKUZVFMMZMWMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxybenzene-1,3-dicarboxamide
• IUPAC Traditional name: 5-hydroxybenzene-1,3-dicarboxamide
• Synonyms: 5-Hydroxyisophthalamide

Database IDs

• CAS Number: 68052-43-7
• PubChem SID: 180673404
• PubChem CID: 106481

CALCULATED PROPERTIES

• Acid pKa: 8.12829
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.63005316
• LogD (pH = 7.4): -0.70288086
• Log P: -0.62903893
• Molar Refractivity: 46.1957 cm^3
• Polarizability: 16.695414 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 97%