1,4-diethyl (2R,3R)-2-bromo-3-hydroxybutanedioate

• ChemBase ID: 65916
• Molecular Formular: C8H13BrO5
• Molecular Mass: 269.08982
• Monoisotopic Mass: 267.99463552
• SMILES: C(=O)([C@@H]([C@@H](C(=O)OCC)O)Br)OCC
• Canonical SMILES: CCOC(=O)[C@@H]([C@@H](C(=O)OCC)O)Br
• InChI: InChI=1S/C8H13BrO5/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6,10H,3-4H2,1-2H3/t5-,6+/m1/s1
• InChIKey: XVMUUAOSLJEHMN-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl (2R,3R)-2-bromo-3-hydroxybutanedioate
• IUPAC Traditional name: 1,4-diethyl (2R,3R)-2-bromo-3-hydroxybutanedioate
• Synonyms: (2R,3R)-Diethyl 2-bromo-3-hydroxysuccinate

Database IDs

• CAS Number: 80640-15-9
• MDL Number: MFCD21648267
• PubChem SID: 162031655
• PubChem CID: 13002922

CALCULATED PROPERTIES

• Acid pKa: 11.492196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71669084
• LogD (pH = 7.4): 0.71665615
• Log P: 0.71669126
• Molar Refractivity: 51.2833 cm^3
• Polarizability: 20.728006 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%