2-methoxy-5-(morpholine-4-sulfonyl)aniline

• ChemBase ID: 17364
• Molecular Formular: C11H16N2O4S
• Molecular Mass: 272.32074
• Monoisotopic Mass: 272.083078
• SMILES: c1(S(=O)(=O)N2CCOCC2)cc(c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H16N2O4S/c1-16-11-3-2-9(8-10(11)12)18(14,15)13-4-6-17-7-5-13/h2-3,8H,4-7,12H2,1H3
• InChIKey: YIEVSJJAWVBFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(morpholine-4-sulfonyl)aniline
• IUPAC Traditional name: 2-methoxy-5-(morpholine-4-sulfonyl)aniline
• Synonyms: 2-Methoxy-5-(morpholine-4-sulfonyl)-phenylamine; 2-Methoxy-5-(morpholinosulfonyl)aniline

Database IDs

• CAS Number: 56807-17-1
• MDL Number: MFCD03147335
• PubChem SID: 160980671
• PubChem CID: 242250

CALCULATED PROPERTIES

• Acid pKa: 19.959562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17881292
• LogD (pH = 7.4): -0.1784733
• Log P: -0.17846896
• Molar Refractivity: 68.2474 cm^3
• Polarizability: 26.669647 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.789

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%