3-(2-bromoethyl)-2H,3H-[1,3]oxazolo[4,5-b]pyridin-2-one

• ChemBase ID: 244010
• Molecular Formular: C8H7BrN2O2
• Molecular Mass: 243.05738
• Monoisotopic Mass: 241.96908947
• SMILES: n1(c(=O)oc2c1nccc2)CCBr
• Canonical SMILES: BrCCn1c(=O)oc2c1nccc2
• InChI: InChI=1S/C8H7BrN2O2/c9-3-5-11-7-6(13-8(11)12)2-1-4-10-7/h1-2,4H,3,5H2
• InChIKey: WYKFNKAPXYINNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoethyl)-2H,3H-[1,3]oxazolo[4,5-b]pyridin-2-one
• IUPAC Traditional name: 3-(2-bromoethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
• Synonyms: 3-(2-bromoethyl)-2H,3H-[1,3]oxazolo[4,5-b]pyridin-2-one

Database IDs

• MDL Number: MFCD14585076
• PubChem SID: 164299920
• PubChem CID: 10377106

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4224463
• LogD (pH = 7.4): 1.4224627
• Log P: 1.4224629
• Molar Refractivity: 49.8635 cm^3
• Polarizability: 19.021688 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.319

Product Information

• Purity: 95%