1,4-diethyl (2R,3R)-2-(acetyloxy)-3-bromobutanedioate

• ChemBase ID: 65915
• Molecular Formular: C10H15BrO6
• Molecular Mass: 311.1265
• Monoisotopic Mass: 310.0052002
• SMILES: C(=O)([C@H]([C@H](C(=O)OCC)Br)OC(=O)C)OCC
• Canonical SMILES: CCOC(=O)[C@H]([C@H](C(=O)OCC)Br)OC(=O)C
• InChI: InChI=1S/C10H15BrO6/c1-4-15-9(13)7(11)8(17-6(3)12)10(14)16-5-2/h7-8H,4-5H2,1-3H3/t7-,8+/m1/s1
• InChIKey: WAEXOXZYBOQKKQ-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl (2R,3R)-2-(acetyloxy)-3-bromobutanedioate
• IUPAC Traditional name: 1,4-diethyl (2R,3R)-2-(acetyloxy)-3-bromobutanedioate
• Synonyms: (2R,3R)-Diethyl 2-acetoxy-3-bromosuccinate

Database IDs

• CAS Number: 74213-59-5
• MDL Number: MFCD21648266
• PubChem SID: 162031654
• PubChem CID: 71299204

CALCULATED PROPERTIES

• Acid pKa: 16.211416
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.39115
• LogD (pH = 7.4): 1.39115
• Log P: 1.1578166
• Molar Refractivity: 60.4348 cm^3
• Polarizability: 24.57014 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%