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

• ChemBase ID: 101514
• Molecular Formular: C11H17ClN2O3S
• Molecular Mass: 292.78228
• Monoisotopic Mass: 292.06484109
• SMILES: S(=O)(=O)(N1CCOCC1)c1c(CN)cccc1.Cl
• Canonical SMILES: NCc1ccccc1S(=O)(=O)N1CCOCC1.Cl
• InChI: InChI=1S/C11H16N2O3S.ClH/c12-9-10-3-1-2-4-11(10)17(14,15)13-5-7-16-8-6-13;/h1-4H,5-9,12H2;1H
• InChIKey: RMMDNVBLYNZQFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(morpholine-4-sulfonyl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [2-(morpholine-4-sulfonyl)phenyl]methanamine hydrochloride
• Synonyms: 2-(morpholinosulfonyl)benzylamine hydrochloride; 1-[2-(morpholin-4-ylsulfonyl)phenyl]methanamine hydrochloride

Database IDs

• CAS Number: 918812-18-7
• MDL Number: MFCD09284586
• PubChem SID: 162088836
• PubChem CID: 16320333

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8211477
• LogD (pH = 7.4): -1.2674239
• Log P: -0.0661033
• Molar Refractivity: 65.5572 cm^3
• Polarizability: 26.319296 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 0.235

Product Information

• Purity: 95%; 97%
• Salt Data: HCl