1-(5-bromopyrimidin-2-yl)piperidin-4-one

• ChemBase ID: 66608
• Molecular Formular: C9H10BrN3O
• Molecular Mass: 256.0992
• Monoisotopic Mass: 255.00072396
• SMILES: N1(CCC(=O)CC1)c1ncc(cn1)Br
• Canonical SMILES: O=C1CCN(CC1)c1ncc(cn1)Br
• InChI: InChI=1S/C9H10BrN3O/c10-7-5-11-9(12-6-7)13-3-1-8(14)2-4-13/h5-6H,1-4H2
• InChIKey: YMCZXCIBGNKAQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyrimidin-2-yl)piperidin-4-one
• IUPAC Traditional name: 1-(5-bromopyrimidin-2-yl)piperidin-4-one
• Synonyms: 1-(5-Bromopyrimidin-2-yl)-4-piperidinone

Database IDs

• CAS Number: 914347-64-1
• MDL Number: MFCD08460362
• PubChem SID: 162032345
• PubChem CID: 44558605

CALCULATED PROPERTIES

• Acid pKa: 18.833685
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5881035
• LogD (pH = 7.4): 1.588279
• Log P: 1.5882813
• Molar Refractivity: 57.1951 cm^3
• Polarizability: 21.17634 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%