tert-butyl 2-(5-bromopyridin-2-yl)-2-cyanoacetate

• ChemBase ID: 290620
• Molecular Formular: C12H13BrN2O2
• Molecular Mass: 297.14782
• Monoisotopic Mass: 296.01603967
• SMILES: O=C(OC(C)(C)C)C(c1ncc(Br)cc1)C#N
• Canonical SMILES: N#CC(c1ccc(cn1)Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H13BrN2O2/c1-12(2,3)17-11(16)9(6-14)10-5-4-8(13)7-15-10/h4-5,7,9H,1-3H3
• InChIKey: PGJMVMLMMGJZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(5-bromopyridin-2-yl)-2-cyanoacetate
• IUPAC Traditional name: tert-butyl 2-(5-bromopyridin-2-yl)-2-cyanoacetate
• Synonyms: tert-Butyl 2-(5-bromopyridin-2-yl)-2-cyanoacetate

Database IDs

• CAS Number: 831203-34-0
• PubChem SID: 180676151
• PubChem CID: 53405506

CALCULATED PROPERTIES

• Acid pKa: 16.823294
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5402484
• LogD (pH = 7.4): 2.540404
• Log P: 2.540406
• Molar Refractivity: 66.3052 cm^3
• Polarizability: 25.808798 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%