N-[2-(1-aminoethyl)phenyl]methanesulfonamide hydrochloride

• ChemBase ID: 256674
• Molecular Formular: C9H15ClN2O2S
• Molecular Mass: 250.7456
• Monoisotopic Mass: 250.05427641
• SMILES: S(=O)(=O)(Nc1c(C(N)C)cccc1)C.Cl
• Canonical SMILES: CC(c1ccccc1NS(=O)(=O)C)N.Cl
• InChI: InChI=1S/C9H14N2O2S.ClH/c1-7(10)8-5-3-4-6-9(8)11-14(2,12)13;/h3-7,11H,10H2,1-2H3;1H
• InChIKey: JEJUYHHRCHDNHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-aminoethyl)phenyl]methanesulfonamide hydrochloride
• IUPAC Traditional name: N-[2-(1-aminoethyl)phenyl]methanesulfonamide hydrochloride
• Synonyms: N-[2-(1-aminoethyl)phenyl]methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD11099427
• PubChem SID: 164312584
• PubChem CID: 42941939

CALCULATED PROPERTIES

• Acid pKa: 9.5114
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0441842
• LogD (pH = 7.4): -1.8201191
• Log P: -0.5893914
• Molar Refractivity: 55.6334 cm^3
• Polarizability: 22.683502 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): -0.348

Product Information

• Purity: 95%