4-(3-bromopyridin-2-yl)morpholine

• ChemBase ID: 92117
• Molecular Formular: C9H11BrN2O
• Molecular Mass: 243.10044
• Monoisotopic Mass: 242.00547498
• SMILES: N1(c2ncccc2Br)CCOCC1
• Canonical SMILES: Brc1cccnc1N1CCOCC1
• InChI: InChI=1S/C9H11BrN2O/c10-8-2-1-3-11-9(8)12-4-6-13-7-5-12/h1-3H,4-7H2
• InChIKey: KNRTVUQBSODXMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromopyridin-2-yl)morpholine
• IUPAC Traditional name: 4-(3-bromopyridin-2-yl)morpholine
• Synonyms: 3-Bromo-2-(4-morpholino)pyridine

Database IDs

• CAS Number: 54231-38-8
• MDL Number: MFCD00498942
• PubChem SID: 162078815
• PubChem CID: 16414232

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9335009
• LogD (pH = 7.4): 2.0072937
• Log P: 2.008327
• Molar Refractivity: 55.3405 cm^3
• Polarizability: 20.767029 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%