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

• ChemBase ID: 46826
• Molecular Formular: C10H14BrClN2O
• Molecular Mass: 293.58796
• Monoisotopic Mass: 291.99780276
• SMILES: n1c(OCC2CNCC2)cccc1Br.Cl
• Canonical SMILES: Brc1cccc(n1)OCC1CNCC1.Cl
• InChI: InChI=1S/C10H13BrN2O.ClH/c11-9-2-1-3-10(13-9)14-7-8-4-5-12-6-8;/h1-3,8,12H,4-7H2;1H
• InChIKey: KTQAQPDOXJCIFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(pyrrolidin-3-ylmethoxy)pyridine hydrochloride
• IUPAC Traditional name: 2-bromo-6-(pyrrolidin-3-ylmethoxy)pyridine hydrochloride
• Synonyms: 2-Bromo-6-(3-pyrrolidinylmethoxy)pyridine hydrochloride

Database IDs

• MDL Number: MFCD13560713
• PubChem SID: 162051589
• PubChem CID: 56830605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3715918
• LogD (pH = 7.4): -1.2129683
• Log P: 1.8679813
• Molar Refractivity: 59.4174 cm^3
• Polarizability: 22.970451 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false