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

• ChemBase ID: 167317
• Molecular Formular: C10H17BrO4
• Molecular Mass: 281.14358
• Monoisotopic Mass: 280.03102102
• SMILES: C(=O)(C(CCCBr)C(=O)OCC)OCC
• Canonical SMILES: BrCCCC(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C10H17BrO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h8H,3-7H2,1-2H3
• InChIKey: XFJBYTQAUFEFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(3-bromopropyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(3-bromopropyl)propanedioate
• Synonyms: 2-(3-Bromopropyl)propanedioic Acid 1,3-Diethyl Ester; Diethyl 2-(3-Bromopropyl)malonate; Diethyl 3-Bromopropylmalonate

Database IDs

• CAS Number: 10149-21-0
• PubChem SID: 162261450
• PubChem CID: 12212854

CALCULATED PROPERTIES

• Acid pKa: 12.835402
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2098188
• LogD (pH = 7.4): 2.2098172
• Log P: 2.2098188
• Molar Refractivity: 59.7629 cm^3
• Polarizability: 23.580791 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - D443850

Byproduct formed during the production of Carboplatin