[1-(5-bromopyrimidin-2-yl)piperidin-3-yl]methanol

• ChemBase ID: 66625
• Molecular Formular: C10H14BrN3O
• Molecular Mass: 272.14166
• Monoisotopic Mass: 271.03202408
• SMILES: C(O)C1CN(CCC1)c1ncc(cn1)Br
• Canonical SMILES: OCC1CCCN(C1)c1ncc(cn1)Br
• InChI: InChI=1S/C10H14BrN3O/c11-9-4-12-10(13-5-9)14-3-1-2-8(6-14)7-15/h4-5,8,15H,1-3,6-7H2
• InChIKey: OXGIOCSHKYSFOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-bromopyrimidin-2-yl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(5-bromopyrimidin-2-yl)piperidin-3-yl]methanol
• Synonyms: [1-(5-Bromopyrimidin-2-yl)piperidin-3-yl]methanol

Database IDs

• CAS Number: 1189973-29-2
• MDL Number: MFCD09743703
• PubChem SID: 162032362
• PubChem CID: 46738266

CALCULATED PROPERTIES

• Acid pKa: 15.430615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4253356
• LogD (pH = 7.4): 1.4255325
• Log P: 1.4255351
• Molar Refractivity: 63.1632 cm^3
• Polarizability: 23.513254 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%