N-(2-aminoethyl)pyridine-2-carboxamide

• ChemBase ID: 16718
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: c1(C(=O)NCCN)ccccn1
• Canonical SMILES: NCCNC(=O)c1ccccn1
• InChI: InChI=1S/C8H11N3O/c9-4-6-11-8(12)7-3-1-2-5-10-7/h1-3,5H,4,6,9H2,(H,11,12)
• InChIKey: MDEHSSNJTVYAFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-(2-aminoethyl)pyridine-2-carboxamide
• Synonyms: Pyridine-2-carboxylic acid (2-amino-ethyl)-amide

Database IDs

• MDL Number: MFCD05022406
• PubChem SID: 160980025
• PubChem CID: 3152207

CALCULATED PROPERTIES

• Acid pKa: 14.567176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5229945
• LogD (pH = 7.4): -2.329003
• Log P: -0.58124375
• Molar Refractivity: 45.454 cm^3
• Polarizability: 17.482067 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false