1-(5-bromopyrimidin-2-yl)piperidin-3-ol

• ChemBase ID: 290161
• Molecular Formular: C9H12BrN3O
• Molecular Mass: 258.11508
• Monoisotopic Mass: 257.01637402
• SMILES: OC1CN(c2ncc(Br)cn2)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncc(cn1)Br
• InChI: InChI=1S/C9H12BrN3O/c10-7-4-11-9(12-5-7)13-3-1-2-8(14)6-13/h4-5,8,14H,1-3,6H2
• InChIKey: GRLXJCOKIJPPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyrimidin-2-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(5-bromopyrimidin-2-yl)piperidin-3-ol
• Synonyms: 1-(5-Bromopyrimidin-2-yl)-3-piperidinol; 1-(5-BroMopyriMidin-2-yl)piperidin-3-ol

Database IDs

• CAS Number: 914347-67-4
• MDL Number: MFCD08460363
• PubChem SID: 180675692
• PubChem CID: 45036933

CALCULATED PROPERTIES

• Acid pKa: 14.867069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3805913
• LogD (pH = 7.4): 1.3807781
• Log P: 1.3807805
• Molar Refractivity: 58.2232 cm^3
• Polarizability: 21.705114 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%