{2-[(morpholine-4-sulfonyl)methyl]phenyl}methanamine

• ChemBase ID: 257428
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: S(=O)(=O)(N1CCOCC1)Cc1c(CN)cccc1
• Canonical SMILES: NCc1ccccc1CS(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H18N2O3S/c13-9-11-3-1-2-4-12(11)10-18(15,16)14-5-7-17-8-6-14/h1-4H,5-10,13H2
• InChIKey: AJHVMHVPGHXSRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(morpholine-4-sulfonyl)methyl]phenyl}methanamine
• IUPAC Traditional name: {2-[(morpholine-4-sulfonyl)methyl]phenyl}methanamine
• Synonyms: 1-{2-[(morpholin-4-ylsulfonyl)methyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD08444208
• PubChem SID: 164313338
• PubChem CID: 9115250

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.237062
• LogD (pH = 7.4): -2.0109138
• Log P: -0.30396706
• Molar Refractivity: 70.1446 cm^3
• Polarizability: 28.187714 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 0.245

Product Information

• Purity: 95%