2,5-dioxopyrrolidin-1-yl 3-(bromomethyl)benzoate

• ChemBase ID: 144507
• Molecular Formular: C12H10BrNO4
• Molecular Mass: 312.1161
• Monoisotopic Mass: 310.97931981
• SMILES: c1cc(cc(c1)C(=O)ON1C(=O)CCC1=O)CBr
• Canonical SMILES: BrCc1cccc(c1)C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C12H10BrNO4/c13-7-8-2-1-3-9(6-8)12(17)18-14-10(15)4-5-11(14)16/h1-3,6H,4-5,7H2
• InChIKey: BHXBPWLMEXGVCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 3-(bromomethyl)benzoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 3-(bromomethyl)benzoate
• Synonyms: N-Succinimidyl 3-(bromomethyl)benzoate; 3-(Bromomethyl)benzoic acid N-succinimidylester; N-琥珀酰亚胺基 3-(溴甲基)苯甲酸酯; 3-(溴甲基)苯甲酸N-琥珀酰亚胺酯

Database IDs

• CAS Number: 155863-35-7
• MDL Number: MFCD08277005
• PubChem SID: 162238720; 24866480
• PubChem CID: 10041180

CALCULATED PROPERTIES

• Acid pKa: 17.697294
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9731514
• LogD (pH = 7.4): 1.9731514
• Log P: 1.9731514
• Molar Refractivity: 66.7184 cm^3
• Polarizability: 25.589937 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0%
• Empirical Formula (Hill Notation): C12H10BrNO4

DETAILS

Sigma Aldrich - 42322

Application
Hetero-bifunctional linker specially for the quaternisation of pyridyl-nitrogen in order to introduce an amine or thiol reactive group. Synthetic building block for the preparation of fluorescent labels1
Packaging
1 g in poly bottle