N-[4-(2-aminoethoxy)phenyl]methanesulfonamide hydrochloride

• ChemBase ID: 246800
• Molecular Formular: C9H15ClN2O3S
• Molecular Mass: 266.745
• Monoisotopic Mass: 266.04919103
• SMILES: S(=O)(=O)(Nc1ccc(cc1)OCCN)C.Cl
• Canonical SMILES: NCCOc1ccc(cc1)NS(=O)(=O)C.Cl
• InChI: InChI=1S/C9H14N2O3S.ClH/c1-15(12,13)11-8-2-4-9(5-3-8)14-7-6-10;/h2-5,11H,6-7,10H2,1H3;1H
• InChIKey: XONPFSISVXRXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-aminoethoxy)phenyl]methanesulfonamide hydrochloride
• IUPAC Traditional name: N-[4-(2-aminoethoxy)phenyl]methanesulfonamide hydrochloride
• Synonyms: N-[4-(2-aminoethoxy)phenyl]methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD20259717
• PubChem SID: 164302710
• PubChem CID: 71758074

CALCULATED PROPERTIES

• Acid pKa: 10.610341
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.569416
• LogD (pH = 7.4): -2.4617033
• Log P: -0.7688973
• Molar Refractivity: 57.1542 cm^3
• Polarizability: 23.388926 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.19

Product Information

• Purity: 95%