5-aminobenzene-1,3-dicarboxamide

• ChemBase ID: 231200
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: c1(C(=O)N)cc(C(=O)N)cc(c1)N
• Canonical SMILES: Nc1cc(cc(c1)C(=O)N)C(=O)N
• InChI: InChI=1S/C8H9N3O2/c9-6-2-4(7(10)12)1-5(3-6)8(11)13/h1-3H,9H2,(H2,10,12)(H2,11,13)
• InChIKey: UXPIWHPHEGRYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminobenzene-1,3-dicarboxamide
• IUPAC Traditional name: 5-aminobenzene-1,3-dicarboxamide
• Synonyms: 5-aminoisophthalamide; 5-Amino-isophthalamide

Database IDs

• CAS Number: 28321-49-5
• MDL Number: MFCD00466846
• PubChem SID: 164287110
• PubChem CID: 2307726

CALCULATED PROPERTIES

• Acid pKa: 13.805057
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1545432
• LogD (pH = 7.4): -1.1544012
• Log P: -1.1543995
• Molar Refractivity: 48.9152 cm^3
• Polarizability: 17.19653 Å^3
• Polar Surface Area: 112.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): -1.512

Product Information

• Purity: 95%