2-(6-bromopyridin-2-yl)-4-methylmorpholine hydrochloride

• ChemBase ID: 62362
• Molecular Formular: C10H14BrClN2O
• Molecular Mass: 293.58796
• Monoisotopic Mass: 291.99780276
• SMILES: n1c(C2CN(CCO2)C)cccc1Br.Cl
• Canonical SMILES: CN1CC(OCC1)c1cccc(n1)Br.Cl
• InChI: InChI=1S/C10H13BrN2O.ClH/c1-13-5-6-14-9(7-13)8-3-2-4-10(11)12-8;/h2-4,9H,5-7H2,1H3;1H
• InChIKey: NSPWEPPMIVRUQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromopyridin-2-yl)-4-methylmorpholine hydrochloride
• IUPAC Traditional name: 2-(6-bromopyridin-2-yl)-4-methylmorpholine hydrochloride
• Synonyms: 2-(6-Bromo-pyridin-2-yl)-4-methyl-morpholine hydrochloride

Database IDs

• MDL Number: MFCD21605939
• PubChem SID: 162028101
• PubChem CID: 71298686

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6171521
• LogD (pH = 7.4): 1.7442851
• Log P: 1.7461725
• Molar Refractivity: 59.2064 cm^3
• Polarizability: 22.976318 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false