2-bromo-6-(piperidin-3-yloxy)pyridine hydrochloride

• ChemBase ID: 47401
• Molecular Formular: C10H14BrClN2O
• Molecular Mass: 293.58796
• Monoisotopic Mass: 291.99780276
• SMILES: n1c(OC2CNCCC2)cccc1Br.Cl
• Canonical SMILES: Brc1cccc(n1)OC1CCCNC1.Cl
• InChI: InChI=1S/C10H13BrN2O.ClH/c11-9-4-1-5-10(13-9)14-8-3-2-6-12-7-8;/h1,4-5,8,12H,2-3,6-7H2;1H
• InChIKey: JCKGUHHQVVKHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(piperidin-3-yloxy)pyridine hydrochloride
• IUPAC Traditional name: 2-bromo-6-(piperidin-3-yloxy)pyridine hydrochloride
• Synonyms: 2-Bromo-6-(3-piperidinyloxy)pyridine hydrochloride

Database IDs

• CAS Number: 1159816-30-4
• MDL Number: MFCD10698904
• PubChem SID: 162052164
• PubChem CID: 45786975

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8834559
• LogD (pH = 7.4): 0.310733
• Log P: 2.2677953
• Molar Refractivity: 59.0784 cm^3
• Polarizability: 22.970304 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false