1,3-diethyl 2-(2-bromoethyl)propanedioate

• ChemBase ID: 76539
• Molecular Formular: C9H15BrO4
• Molecular Mass: 267.117
• Monoisotopic Mass: 266.01537096
• SMILES: O(C(=O)C(C(=O)OCC)CCBr)CC
• Canonical SMILES: BrCCC(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C9H15BrO4/c1-3-13-8(11)7(5-6-10)9(12)14-4-2/h7H,3-6H2,1-2H3
• InChIKey: DORYQARRXSUUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(2-bromoethyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(2-bromoethyl)propanedioate
• Synonyms: Diethyl-(2-bromoethyl)malonate 95%

Database IDs

• CAS Number: 29237-78-3
• MDL Number: MFCD02258515
• PubChem SID: 162041443
• PubChem CID: 19738440

CALCULATED PROPERTIES

• Acid pKa: 7.910319
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7635785
• LogD (pH = 7.4): 1.649442
• Log P: 1.7652502
• Molar Refractivity: 55.1619 cm^3
• Polarizability: 21.782478 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true