ethyl (2S,5S)-2,5-dibromo-5-(propanoyloxy)pentanoate

• ChemBase ID: 296182
• Molecular Formular: C10H16Br2O4
• Molecular Mass: 360.03964
• Monoisotopic Mass: 357.94153299
• SMILES: CCC(=O)O[C@H](CC[C@@H](C(=O)OCC)Br)Br
• Canonical SMILES: CCOC(=O)[C@H](CC[C@@H](OC(=O)CC)Br)Br
• InChI: InChI=1S/C10H16Br2O4/c1-3-9(13)16-8(12)6-5-7(11)10(14)15-4-2/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
• InChIKey: BXVGETJEFWYZNK-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S,5S)-2,5-dibromo-5-(propanoyloxy)pentanoate
• IUPAC Traditional name: ethyl (2S,5S)-2,5-dibromo-5-(propanoyloxy)pentanoate
• Synonyms: meso-2,5-Dibromoadipic acid diethyl ester; Diethyl meso-2,5-dibromoadipate; 间-2,5-二溴己二酸二乙酯

Database IDs

• CAS Number: 869-10-3
• MDL Number: MFCD00075379
• PubChem SID: 180681713
• PubChem CID: 73995089

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4136827
• LogD (pH = 7.4): 2.4136827
• Log P: 2.4136827
• Molar Refractivity: 66.7186 cm^3
• Polarizability: 26.614271 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 98%