2-(5-bromopyridin-2-yl)-4-methylmorpholine hydrochloride

• ChemBase ID: 63017
• Molecular Formular: C10H14BrClN2O
• Molecular Mass: 293.58796
• Monoisotopic Mass: 291.99780276
• SMILES: n1c(C2CN(CCO2)C)ccc(c1)Br.Cl
• Canonical SMILES: CN1CCOC(C1)c1ccc(cn1)Br.Cl
• InChI: InChI=1S/C10H13BrN2O.ClH/c1-13-4-5-14-10(7-13)9-3-2-8(11)6-12-9;/h2-3,6,10H,4-5,7H2,1H3;1H
• InChIKey: CHZJOCAKDUVXKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromopyridin-2-yl)-4-methylmorpholine hydrochloride
• IUPAC Traditional name: 2-(5-bromopyridin-2-yl)-4-methylmorpholine hydrochloride
• Synonyms: 2-(5-Bromo-pyridin-2-yl)-4-methyl-morpholine hydrochloride

Database IDs

• MDL Number: MFCD21606251
• PubChem SID: 162028756
• PubChem CID: 71298976

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6933911
• LogD (pH = 7.4): 1.5087906
• Log P: 1.5406505
• Molar Refractivity: 58.3642 cm^3
• Polarizability: 22.926483 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