S-[2-(aminomethyl)phenyl]-2-hydroxy-N-methylethane-1-sulfonamido hydrochloride

• ChemBase ID: 274038
• Molecular Formular: C10H17ClN2O3S
• Molecular Mass: 280.77158
• Monoisotopic Mass: 280.06484109
• SMILES: S(=O)(=O)(c1c(CN)cccc1)N(CCO)C.Cl
• Canonical SMILES: OCCN(S(=O)(=O)c1ccccc1CN)C.Cl
• InChI: InChI=1S/C10H16N2O3S.ClH/c1-12(6-7-13)16(14,15)10-5-3-2-4-9(10)8-11;/h2-5,13H,6-8,11H2,1H3;1H
• InChIKey: UAHUKRMCSZONTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-[2-(aminomethyl)phenyl]-2-hydroxy-N-methylethane-1-sulfonamido hydrochloride
• IUPAC Traditional name: S-[2-(aminomethyl)phenyl]-2-hydroxy-N-methylethanesulfonamido hydrochloride
• Synonyms: S-[2-(aminomethyl)phenyl]-2-hydroxy-N-methylethane-1-sulfonamido hydrochloride

Database IDs

• MDL Number: MFCD18785603
• PubChem SID: 164329948
• PubChem CID: 54593010

CALCULATED PROPERTIES

• Acid pKa: 15.542988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2929254
• LogD (pH = 7.4): -1.73937
• Log P: -0.5377049
• Molar Refractivity: 62.775 cm^3
• Polarizability: 25.133112 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): -0.199

Product Information

• Purity: 95%