2,5-dioxopyrrolidin-1-yl 4-(dimethylamino)benzoate

• ChemBase ID: 157562
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: CN(C)c1ccc(cc1)C(=O)ON1C(=O)CCC1=O
• Canonical SMILES: CN(c1ccc(cc1)C(=O)ON1C(=O)CCC1=O)C
• InChI: InChI=1S/C13H14N2O4/c1-14(2)10-5-3-9(4-6-10)13(18)19-15-11(16)7-8-12(15)17/h3-6H,7-8H2,1-2H3
• InChIKey: FNGFZOAQGYOQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 4-(dimethylamino)benzoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 4-(dimethylamino)benzoate
• Synonyms: 1-{[4-(Dimethylamino)benzoyl]oxy}pyrrolidine-2,5-dione; 4-(Dimethylamino)benzoic acid 2,5-dioxo-1-pyrrolidinyl ester; 4-(Dimethylamino)benzoic acid N-hydroxysuccinimide ester; N-Succinimidyl 4-(dimethylamino)benzoate; 1-{[4-(二甲胺基)苯甲酰基]氧}-四氢吡咯-2,5-二酮; 4-(二甲胺基)苯甲酸 2,5-二氧代-1-吡咯烷基酯; 4-(二甲胺基)苯甲酸 N-羟基琥珀酰亚胺酯; N-琥珀酰亚胺基 4-(二甲胺基)苯甲酸酯

Database IDs

• CAS Number: 58068-85-2
• MDL Number: MFCD16875522
• Beilstein Number: 1479401
• PubChem SID: 162251699
• PubChem CID: 71312544

CALCULATED PROPERTIES

• Acid pKa: 17.697304
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3077362
• LogD (pH = 7.4): 1.3084489
• Log P: 1.308458
• Molar Refractivity: 68.2966 cm^3
• Polarizability: 25.715351 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: for HPLC derivatization
• Empirical Formula (Hill Notation): C13H14N2O4