methyl 3-(5-bromo-2-oxo-1,2-dihydropyridin-1-yl)propanoate

• ChemBase ID: 259031
• Molecular Formular: C9H10BrNO3
• Molecular Mass: 260.0846
• Monoisotopic Mass: 258.98440519
• SMILES: n1(c(=O)ccc(c1)Br)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1cc(Br)ccc1=O
• InChI: InChI=1S/C9H10BrNO3/c1-14-9(13)4-5-11-6-7(10)2-3-8(11)12/h2-3,6H,4-5H2,1H3
• InChIKey: WSQNQYLJXLREAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(5-bromo-2-oxo-1,2-dihydropyridin-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(5-bromo-2-oxopyridin-1-yl)propanoate
• Synonyms: methyl 3-(5-bromo-2-oxo-1,2-dihydropyridin-1-yl)propanoate

Database IDs

• MDL Number: MFCD11183166
• PubChem SID: 164314941
• PubChem CID: 28879868

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7747325
• LogD (pH = 7.4): 0.7747325
• Log P: 0.7747325
• Molar Refractivity: 56.0293 cm^3
• Polarizability: 20.995693 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.26

Product Information

• Purity: 95%