methyl 5-bromo-2-(morpholin-4-yl)pyridine-3-carboxylate

• ChemBase ID: 44708
• Molecular Formular: C11H13BrN2O3
• Molecular Mass: 301.13652
• Monoisotopic Mass: 300.01095429
• SMILES: c1(c(ncc(c1)Br)N1CCOCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cnc1N1CCOCC1
• InChI: InChI=1S/C11H13BrN2O3/c1-16-11(15)9-6-8(12)7-13-10(9)14-2-4-17-5-3-14/h6-7H,2-5H2,1H3
• InChIKey: BYGCHZOURDWLSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-(morpholin-4-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-(morpholin-4-yl)pyridine-3-carboxylate
• Synonyms: Methyl 5-bromo-2-morpholinonicotinate

Database IDs

• MDL Number: MFCD09972266
• PubChem SID: 162049471
• PubChem CID: 25918840

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.010585
• LogD (pH = 7.4): 2.0117886
• Log P: 2.0118039
• Molar Refractivity: 67.3658 cm^3
• Polarizability: 25.300175 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%