potassium 2-[(2-aminoethyl)amino]pyridine-4-carboxylate

• ChemBase ID: 268305
• Molecular Formular: C8H10KN3O2
• Molecular Mass: 219.2822
• Monoisotopic Mass: 219.04100826
• SMILES: C(=O)(c1cc(ncc1)NCCN)[O-].[K+]
• Canonical SMILES: [O-]C(=O)c1cc(NCCN)ncc1.[K+]
• InChI: InChI=1S/C8H11N3O2.K/c9-2-4-11-7-5-6(8(12)13)1-3-10-7;/h1,3,5H,2,4,9H2,(H,10,11)(H,12,13);/q;+1/p-1
• InChIKey: GZPHMWIRYRGKDR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-[(2-aminoethyl)amino]pyridine-4-carboxylate
• IUPAC Traditional name: potassium 2-[(2-aminoethyl)amino]pyridine-4-carboxylate
• Synonyms: potassium 2-[(2-aminoethyl)amino]pyridine-4-carboxylate

Database IDs

• MDL Number: MFCD16622078
• PubChem SID: 164324215
• PubChem CID: 47003274

CALCULATED PROPERTIES

• Acid pKa: 0.87278765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0528743
• LogD (pH = 7.4): -2.5925407
• Log P: -2.5912786
• Molar Refractivity: 60.4515 cm^3
• Polarizability: 18.048569 Å^3
• Polar Surface Area: 91.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): -3.831

Product Information

• Purity: 95%