4-[(5-bromopyridin-3-yl)sulfonyl]morpholine

• ChemBase ID: 87605
• Molecular Formular: C9H11BrN2O3S
• Molecular Mass: 307.16424
• Monoisotopic Mass: 305.96737522
• SMILES: n1cc(cc(c1)Br)S(=O)(=O)N1CCOCC1
• Canonical SMILES: Brc1cncc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C9H11BrN2O3S/c10-8-5-9(7-11-6-8)16(13,14)12-1-3-15-4-2-12/h5-7H,1-4H2
• InChIKey: GIMCCYOGOYDJFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-bromopyridin-3-yl)sulfonyl]morpholine
• IUPAC Traditional name: 4-(5-bromopyridin-3-ylsulfonyl)morpholine
• Synonyms: 3-Bromo-5-(morpholin-4-ylsulphonyl)pyridine; 4-[(5-Bromopyridin-3-yl)sulphonyl]morpholine 95%; 4-((5-Bromopyridin-3-yl)sulfonyl)morpholine

Database IDs

• CAS Number: 889676-35-1
• MDL Number: MFCD08436023
• PubChem SID: 162074645
• PubChem CID: 25307198

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35920814
• LogD (pH = 7.4): 0.35920846
• Log P: 0.35920846
• Molar Refractivity: 62.5497 cm^3
• Polarizability: 25.082115 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-190°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%