4-(5-bromo-4-methylpyridin-2-yl)morpholine

• ChemBase ID: 48290
• Molecular Formular: C10H13BrN2O
• Molecular Mass: 257.12702
• Monoisotopic Mass: 256.02112505
• SMILES: c1(ncc(c(c1)C)Br)N1CCOCC1
• Canonical SMILES: Cc1cc(ncc1Br)N1CCOCC1
• InChI: InChI=1S/C10H13BrN2O/c1-8-6-10(12-7-9(8)11)13-2-4-14-5-3-13/h6-7H,2-5H2,1H3
• InChIKey: OGFCWGDHSGDUNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromo-4-methylpyridin-2-yl)morpholine
• IUPAC Traditional name: 4-(5-bromo-4-methylpyridin-2-yl)morpholine
• Synonyms: 4-(5-Bromo-4-methyl-2-pyridinyl)morpholine

Database IDs

• CAS Number: 1187385-96-1
• MDL Number: MFCD12546513
• PubChem SID: 162053053
• PubChem CID: 46739591

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2131658
• LogD (pH = 7.4): 2.5159283
• Log P: 2.5217483
• Molar Refractivity: 60.3817 cm^3
• Polarizability: 22.504171 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