2-aminohexa-2,4-dienedioic acid

• ChemBase ID: 125249
• Molecular Formular: C6H7NO4
• Molecular Mass: 157.12408
• Monoisotopic Mass: 157.03750771
• SMILES: C(=C\C(=O)O)/C=C(/C(=O)O)\N
• Canonical SMILES: OC(=O)/C=C/C=C(/C(=O)O)\N
• InChI: InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)
• InChIKey: ZRHONLCTYUYMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminohexa-2,4-dienedioic acid
• IUPAC Traditional name: 2-aminomuconic acid
• Synonyms: 2-Aminomuconic acid

Database IDs

• CAS Number: 4548-99-6
• PubChem SID: 162219599
• PubChem CID: 5459864
• CHEBI ID: 16886
• Chemspider ID: 4573610
• Wikipedia Title: 2-Aminomuconic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.582347
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.543349
• LogD (pH = 7.4): -6.185616
• Log P: -3.0764525
• Molar Refractivity: 38.5505 cm^3
• Polarizability: 13.633733 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 368.4°C
• Density: 1.461 g/mL