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

• ChemBase ID: 66607
• Molecular Formular: C9H12BrN3O
• Molecular Mass: 258.11508
• Monoisotopic Mass: 257.01637402
• SMILES: N1(CCC(CC1)O)c1ncc(cn1)Br
• Canonical SMILES: OC1CCN(CC1)c1ncc(cn1)Br
• InChI: InChI=1S/C9H12BrN3O/c10-7-5-11-9(12-6-7)13-3-1-8(14)2-4-13/h5-6,8,14H,1-4H2
• InChIKey: KHDDJQBUJMYKAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887425-47-0
• MDL Number: MFCD03646019
• PubChem SID: 162032344
• PubChem CID: 4641125

CALCULATED PROPERTIES

• Acid pKa: 15.177564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92317736
• LogD (pH = 7.4): 0.923375
• Log P: 0.9233776
• Molar Refractivity: 58.444 cm^3
• Polarizability: 21.705162 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%