2,5-dioxopyrrolidin-1-yl 6-[(2,4-dinitrophenyl)amino]hexanoate

• ChemBase ID: 154055
• Molecular Formular: C16H18N4O8
• Molecular Mass: 394.33612
• Monoisotopic Mass: 394.11246356
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCCCCC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCCCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C16H18N4O8/c21-14-7-8-15(22)18(14)28-16(23)4-2-1-3-9-17-12-6-5-11(19(24)25)10-13(12)20(26)27/h5-6,10,17H,1-4,7-9H2
• InChIKey: IYBNUJCDIAGXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 6-[(2,4-dinitrophenyl)amino]hexanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 6-[(2,4-dinitrophenyl)amino]hexanoate
• Synonyms: N-(2,4-Dinitrophenyl)-6-aminocaproic acid N-succinimidyl ester; N-(2,4-Dinitrophenyl)-6-aminohexanoic acid N-succinimidyl ester; N-Succinimidyl N-(2,4-dinitrophenyl)-6-aminocaproate

Database IDs

• CAS Number: 82321-04-8
• MDL Number: MFCD00191630
• PubChem SID: 162248194; 24879429
• PubChem CID: 16217139

CALCULATED PROPERTIES

• Acid pKa: 13.506697
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.2383723
• LogD (pH = 7.4): 2.2383718
• Log P: 2.2383723
• Molar Refractivity: 96.196 cm^3
• Polarizability: 35.25775 Å^3
• Polar Surface Area: 167.35 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C16H18N4O8