1,3-diethyl 2-(5-bromopentyl)propanedioate

• ChemBase ID: 109414
• Molecular Formular: C12H21BrO4
• Molecular Mass: 309.19674
• Monoisotopic Mass: 308.06232115
• SMILES: CCOC(=O)C(CCCCCBr)C(=O)OCC
• Canonical SMILES: BrCCCCCC(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C12H21BrO4/c1-3-16-11(14)10(12(15)17-4-2)8-6-5-7-9-13/h10H,3-9H2,1-2H3
• InChIKey: JZCAZGWJCVMTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(5-bromopentyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(5-bromopentyl)propanedioate
• Synonyms: DIETHYL 5-BROMOAMYLMALONATE

Database IDs

• CAS Number: 1906-95-2
• PubChem SID: 162095217
• PubChem CID: 4401294

CALCULATED PROPERTIES

• Acid pKa: 13.509805
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0982616
• LogD (pH = 7.4): 3.0470338
• Log P: 3.098956
• Molar Refractivity: 68.9649 cm^3
• Polarizability: 27.192066 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• Risk Statements: R:34
• Safety Statements: S:26-27/28-36/37/39-46-64

DETAILS

MP Biomedicals - 05210938

MP Biomedicals Rare Chemical collection