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

• ChemBase ID: 252060
• Molecular Formular: C12H19ClN2O3S
• Molecular Mass: 306.80886
• Monoisotopic Mass: 306.08049116
• SMILES: S(=O)(=O)(N1CCOCC1)Cc1c(CN)cccc1.Cl
• Canonical SMILES: NCc1ccccc1CS(=O)(=O)N1CCOCC1.Cl
• InChI: InChI=1S/C12H18N2O3S.ClH/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;1H
• InChIKey: OBCWKCDYXBKNDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07850228
• PubChem SID: 164307970
• PubChem CID: 16338863

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: 239 - 241°C
• Hydrophobicity(logP): 0.245

Product Information

• Purity: 95%
• Salt Data: HCl