methyl 2,5-dibromopentanoate

• ChemBase ID: 92323
• Molecular Formular: C6H10Br2O2
• Molecular Mass: 273.9504
• Monoisotopic Mass: 271.90475356
• SMILES: O=C(OC)C(CCCBr)Br
• Canonical SMILES: COC(=O)C(CCCBr)Br
• InChI: InChI=1S/C6H10Br2O2/c1-10-6(9)5(8)3-2-4-7/h5H,2-4H2,1H3
• InChIKey: YVHCGWPKBSEBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-dibromopentanoate
• IUPAC Traditional name: methyl 2,5-dibromopentanoate
• Synonyms: Methyl 2,5-dibromovalerate; Methyl 2,5-dibromopentanoate

Database IDs

• CAS Number: 50995-48-7
• MDL Number: MFCD02684289
• PubChem SID: 162079021
• PubChem CID: 10912698

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2846513
• LogD (pH = 7.4): 2.2846513
• Log P: 2.2846513
• Molar Refractivity: 46.7316 cm^3
• Polarizability: 18.49391 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive