5-(2-aminoethyl)-2-methoxybenzene-1-sulfonamide hydrochloride

• ChemBase ID: 245823
• Molecular Formular: C9H15ClN2O3S
• Molecular Mass: 266.745
• Monoisotopic Mass: 266.04919103
• SMILES: S(=O)(=O)(c1c(ccc(c1)CCN)OC)N.Cl
• Canonical SMILES: NCCc1ccc(c(c1)S(=O)(=O)N)OC.Cl
• InChI: InChI=1S/C9H14N2O3S.ClH/c1-14-8-3-2-7(4-5-10)6-9(8)15(11,12)13;/h2-3,6H,4-5,10H2,1H3,(H2,11,12,13);1H
• InChIKey: GKCIZOOMWMXYIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminoethyl)-2-methoxybenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 5-(2-aminoethyl)-2-methoxybenzenesulfonamide hydrochloride
• Synonyms: 5-(2-aminoethyl)-2-methoxybenzene-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD23144156
• PubChem SID: 164301733
• PubChem CID: 21848695

CALCULATED PROPERTIES

• Acid pKa: 9.420364
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1682422
• LogD (pH = 7.4): -2.3905306
• Log P: -0.69643795
• Molar Refractivity: 57.9075 cm^3
• Polarizability: 23.28539 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): -0.64

Product Information

• Purity: 95%