methyl 3-(5-bromopyridin-3-yl)-3-oxopropanoate

• ChemBase ID: 10199
• Molecular Formular: C9H8BrNO3
• Molecular Mass: 258.06872
• Monoisotopic Mass: 256.96875512
• SMILES: c1(cncc(c1)C(=O)CC(=O)OC)Br
• Canonical SMILES: COC(=O)CC(=O)c1cncc(c1)Br
• InChI: InChI=1S/C9H8BrNO3/c1-14-9(13)3-8(12)6-2-7(10)5-11-4-6/h2,4-5H,3H2,1H3
• InChIKey: YVDRZMXIMURBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(5-bromopyridin-3-yl)-3-oxopropanoate
• IUPAC Traditional name: methyl 3-(5-bromopyridin-3-yl)-3-oxopropanoate
• Synonyms: Methyl 5-bromonicotinoylacetate

Database IDs

• CAS Number: 205985-97-3
• MDL Number: MFCD00216527
• PubChem SID: 160973506
• PubChem CID: 2736828

CALCULATED PROPERTIES

• Acid pKa: 7.4066606
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.114748
• LogD (pH = 7.4): 0.8226635
• Log P: 1.1200961
• Molar Refractivity: 53.0399 cm^3
• Polarizability: 20.62383 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-94°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false