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

• ChemBase ID: 77491
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: N1(CCOCC1)S(=O)(=O)c1ccccc1CNC
• Canonical SMILES: CNCc1ccccc1S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H18N2O3S/c1-13-10-11-4-2-3-5-12(11)18(15,16)14-6-8-17-9-7-14/h2-5,13H,6-10H2,1H3
• InChIKey: ASGSHKVYZRSASF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(morpholine-4-sulfonyl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[2-(morpholine-4-sulfonyl)phenyl]methyl})amine
• Synonyms: 4-{2-[(Methylamino)methyl]phenylsulphonyl}morpholine 97%; N-methyl-2-(morpholinosulfonyl)benzylamine

Database IDs

• CAS Number: 941717-08-4
• MDL Number: MFCD09879987
• PubChem SID: 162042363
• PubChem CID: 24229774

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.466988
• LogD (pH = 7.4): -0.80763745
• Log P: 0.3664771
• Molar Refractivity: 70.3318 cm^3
• Polarizability: 28.153866 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%