2-amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioic acid

• ChemBase ID: 125246
• Molecular Formular: C7H7NO5
• Molecular Mass: 185.13418
• Monoisotopic Mass: 185.03242233
• SMILES: C(=C\C(=C(\C(=O)O)/N)\C(=O)O)/C=O
• Canonical SMILES: O=C/C=C/C(=C(/C(=O)O)\N)/C(=O)O
• InChI: InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)
• InChIKey: KACPVQQHDVBVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioic acid
• IUPAC Traditional name: 2-amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioic acid
• Synonyms: 2-Amino-3-carboxymuconic semialdehyde

Database IDs

• CAS Number: 16597-58-3
• PubChem SID: 162219596
• PubChem CID: 20843236; 5280673
• CHEBI ID: 994
• Chemspider ID: 7822292
• Wikipedia Title: 2-Amino-3-carboxymuconic_semialdehyde

CALCULATED PROPERTIES

• Acid pKa: 2.3791525
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.545356
• LogD (pH = 7.4): -7.5713563
• Log P: -3.6685069
• Molar Refractivity: 43.6243 cm^3
• Polarizability: 15.620294 Å^3
• Polar Surface Area: 117.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 389°C
• Flash Point: 189°C
• Density: 1.527 g/mL