[4-(morpholine-4-sulfonyl)phenyl]methanamine

• ChemBase ID: 31482
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H16N2O3S/c12-9-10-1-3-11(4-2-10)17(14,15)13-5-7-16-8-6-13/h1-4H,5-9,12H2
• InChIKey: XLDWJOJGHKMPOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(morpholine-4-sulfonyl)phenyl]methanamine
• IUPAC Traditional name: [4-(morpholine-4-sulfonyl)phenyl]methanamine
• Synonyms: 4-(Morpholine-4-sulfonyl)-benzylamine; 1-[4-(morpholin-4-ylsulfonyl)phenyl]methanamine

Database IDs

• CAS Number: 852399-79-2
• MDL Number: MFCD06655508
• PubChem SID: 160994789
• PubChem CID: 4962072

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0281565
• LogD (pH = 7.4): -1.9248337
• Log P: -0.0661033
• Molar Refractivity: 65.5572 cm^3
• Polarizability: 26.318913 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.235

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%