6-[(2-aminoethyl)amino]pyridine-3-sulfonamide

• ChemBase ID: 258358
• Molecular Formular: C7H12N4O2S
• Molecular Mass: 216.26078
• Monoisotopic Mass: 216.06809664
• SMILES: S(=O)(=O)(c1cnc(NCCN)cc1)N
• Canonical SMILES: NCCNc1ccc(cn1)S(=O)(=O)N
• InChI: InChI=1S/C7H12N4O2S/c8-3-4-10-7-2-1-6(5-11-7)14(9,12)13/h1-2,5H,3-4,8H2,(H,10,11)(H2,9,12,13)
• InChIKey: NBONKAUTOVDNNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-aminoethyl)amino]pyridine-3-sulfonamide
• IUPAC Traditional name: 6-[(2-aminoethyl)amino]pyridine-3-sulfonamide
• Synonyms: 6-[(2-aminoethyl)amino]pyridine-3-sulfonamide

Database IDs

• MDL Number: MFCD09041001
• PubChem SID: 164314268
• PubChem CID: 16767647

CALCULATED PROPERTIES

• Acid pKa: 10.37365
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.3657904
• LogD (pH = 7.4): -3.5139818
• Log P: -1.6625198
• Molar Refractivity: 54.5161 cm^3
• Polarizability: 21.11692 Å^3
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): -0.582

Product Information

• Purity: 95%