diethyl [(5-bromopyridin-2-yl)methyl]phosphonate hydrochloride

• ChemBase ID: 113051
• Molecular Formular: C10H16BrClNO3P
• Molecular Mass: 344.569701
• Monoisotopic Mass: 342.97396969
• SMILES: P(=O)(Cc1ncc(Br)cc1)(OCC)OCC.Cl
• Canonical SMILES: CCOP(=O)(Cc1ccc(cn1)Br)OCC.Cl
• InChI: InChI=1S/C10H15BrNO3P.ClH/c1-3-14-16(13,15-4-2)8-10-6-5-9(11)7-12-10;/h5-7H,3-4,8H2,1-2H3;1H
• InChIKey: DIMLQTYSAQOFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(5-bromopyridin-2-yl)methyl]phosphonate hydrochloride
• IUPAC Traditional name: diethyl (5-bromopyridin-2-yl)methylphosphonate hydrochloride
• Synonyms: Diethyl [(5-bromopyridin-2-yl)methyl]phosphonate hydrochloride

Database IDs

• MDL Number: MFCD22383959
• PubChem SID: 162097594
• PubChem CID: 46928323

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0892687
• LogD (pH = 7.4): 2.0896702
• Log P: 2.0896754
• Molar Refractivity: 65.5675 cm^3
• Polarizability: 26.25117 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%