tert-butyl 2-(5-bromopyridin-2-yl)morpholine-4-carboxylate

• ChemBase ID: 62923
• Molecular Formular: C14H19BrN2O3
• Molecular Mass: 343.21626
• Monoisotopic Mass: 342.05790448
• SMILES: C(=O)(N1CC(c2ncc(cc2)Br)OCC1)OC(C)(C)C
• Canonical SMILES: Brc1ccc(nc1)C1OCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19BrN2O3/c1-14(2,3)20-13(18)17-6-7-19-12(9-17)11-5-4-10(15)8-16-11/h4-5,8,12H,6-7,9H2,1-3H3
• InChIKey: CIILHPZFEKNHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(5-bromopyridin-2-yl)morpholine-4-carboxylate
• IUPAC Traditional name: tert-butyl 2-(5-bromopyridin-2-yl)morpholine-4-carboxylate
• Synonyms: 2-(5-Bromo-pyridin-2-yl)-morpholine-4-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD21606178
• PubChem SID: 162028662
• PubChem CID: 66509366

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4406767
• LogD (pH = 7.4): 2.4407942
• Log P: 2.4407957
• Molar Refractivity: 78.0646 cm^3
• Polarizability: 30.747602 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false