N-(2-aminoethyl)pyridine-3-sulfonamide hydrochloride

• ChemBase ID: 241509
• Molecular Formular: C7H12ClN3O2S
• Molecular Mass: 237.70708
• Monoisotopic Mass: 237.03387532
• SMILES: S(=O)(=O)(c1cnccc1)NCCN.Cl
• Canonical SMILES: NCCNS(=O)(=O)c1cccnc1.Cl
• InChI: InChI=1S/C7H11N3O2S.ClH/c8-3-5-10-13(11,12)7-2-1-4-9-6-7;/h1-2,4,6,10H,3,5,8H2;1H
• InChIKey: JQEUELGTJVEKMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)pyridine-3-sulfonamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)pyridine-3-sulfonamide hydrochloride
• Synonyms: N-(2-aminoethyl)pyridine-3-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD22421893
• PubChem SID: 164297419
• PubChem CID: 71756803

CALCULATED PROPERTIES

• Acid pKa: 9.6
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.143903
• LogD (pH = 7.4): -2.9165702
• Log P: -1.6630547
• Molar Refractivity: 48.9055 cm^3
• Polarizability: 19.95599 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): -0.0020

Product Information

• Purity: 95%