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

• ChemBase ID: 48660
• Molecular Formular: C10H13BrN2O
• Molecular Mass: 257.12702
• Monoisotopic Mass: 256.02112505
• SMILES: N1(c2ncc(cc2)Br)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccc(cn1)Br
• InChI: InChI=1S/C10H13BrN2O/c11-8-1-2-10(12-7-8)13-5-3-9(14)4-6-13/h1-2,7,9,14H,3-6H2
• InChIKey: LSGWHPYPLCIXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(5-bromopyridin-2-yl)piperidin-4-ol
• Synonyms: 1-(5-Bromo-2-pyridinyl)-4-piperidinol

Database IDs

• CAS Number: 149806-52-0
• MDL Number: MFCD09910226
• PubChem SID: 162053423
• PubChem CID: 21897837

CALCULATED PROPERTIES

• Acid pKa: 15.177715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.48881
• LogD (pH = 7.4): 1.5441307
• Log P: 1.544887
• Molar Refractivity: 59.9903 cm^3
• Polarizability: 22.508198 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false