2-(6-bromopyridin-2-yl)-4-(propan-2-yl)morpholine

• ChemBase ID: 61994
• Molecular Formular: C12H17BrN2O
• Molecular Mass: 285.18018
• Monoisotopic Mass: 284.05242517
• SMILES: N1(CC(c2nc(Br)ccc2)OCC1)C(C)C
• Canonical SMILES: CC(N1CCOC(C1)c1cccc(n1)Br)C
• InChI: InChI=1S/C12H17BrN2O/c1-9(2)15-6-7-16-11(8-15)10-4-3-5-12(13)14-10/h3-5,9,11H,6-8H2,1-2H3
• InChIKey: ICGOREOVTZGUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromopyridin-2-yl)-4-(propan-2-yl)morpholine
• IUPAC Traditional name: 2-(6-bromopyridin-2-yl)-4-isopropylmorpholine
• Synonyms: 2-(6-Bromo-pyridin-2-yl)-4-isopropyl-morpholine

Database IDs

• MDL Number: MFCD19691603
• PubChem SID: 162027733
• PubChem CID: 66509828

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2579997
• LogD (pH = 7.4): 2.5150604
• Log P: 2.5195556
• Molar Refractivity: 68.3738 cm^3
• Polarizability: 26.618954 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false