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

• ChemBase ID: 47405
• Molecular Formular: C9H12BrClN2O
• Molecular Mass: 279.56138
• Monoisotopic Mass: 277.98215269
• SMILES: n1c(OC2CCNC2)cccc1Br.Cl
• Canonical SMILES: Brc1cccc(n1)OC1CNCC1.Cl
• InChI: InChI=1S/C9H11BrN2O.ClH/c10-8-2-1-3-9(12-8)13-7-4-5-11-6-7;/h1-3,7,11H,4-6H2;1H
• InChIKey: KPPWZMILWSKPGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(pyrrolidin-3-yloxy)pyridine hydrochloride
• IUPAC Traditional name: 2-bromo-6-(pyrrolidin-3-yloxy)pyridine hydrochloride
• Synonyms: 6-Bromo-2-pyridinyl 3-pyrrolidinyl ether hydrochloride

Database IDs

• MDL Number: MFCD13561263
• PubChem SID: 162052168
• PubChem CID: 56831277

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4770281
• LogD (pH = 7.4): -0.9228983
• Log P: 1.7504327
• Molar Refractivity: 54.4338 cm^3
• Polarizability: 21.154104 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