6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanal

• ChemBase ID: 172491
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C1=CC(=O)N(C1=O)CCCCCC=O
• Canonical SMILES: O=CCCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C10H13NO3/c12-8-4-2-1-3-7-11-9(13)5-6-10(11)14/h5-6,8H,1-4,7H2
• InChIKey: ZWIGHFZUSGHZEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanal
• IUPAC Traditional name: 6-(2,5-dioxopyrrol-1-yl)hexanal
• Synonyms: 2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-hexanal; 6-Maleimido-1-hexanal

Database IDs

• CAS Number: 1076198-37-2
• PubChem SID: 164228401
• PubChem CID: 22328222

CALCULATED PROPERTIES

• Acid pKa: 15.539694
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.32195148
• LogD (pH = 7.4): 0.32195148
• Log P: 0.32195148
• Molar Refractivity: 52.0637 cm^3
• Polarizability: 19.575138 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Light Yellow Oil

Safety Information

• Storage Condition: -86?C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M138550

The alcohol is M138560