N-(2-aminoethyl)pyridine-4-carboxamide dihydrochloride

• ChemBase ID: 23987
• Molecular Formular: C8H13Cl2N3O
• Molecular Mass: 238.11432
• Monoisotopic Mass: 237.04356741
• SMILES: c1(C(=O)NCCN)ccncc1.Cl.Cl
• Canonical SMILES: NCCNC(=O)c1ccncc1.Cl.Cl
• InChI: InChI=1S/C8H11N3O.2ClH/c9-3-6-11-8(12)7-1-4-10-5-2-7;;/h1-2,4-5H,3,6,9H2,(H,11,12);2*1H
• InChIKey: PXTBBSDHPDZYGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)pyridine-4-carboxamide dihydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)pyridine-4-carboxamide dihydrochloride
• Synonyms: N-(2-Amino-ethyl)-isonicotinamide dihydrochloride

Database IDs

• CAS Number: 17704-88-0
• MDL Number: MFCD08456825
• PubChem SID: 160987294
• PubChem CID: 20499334

CALCULATED PROPERTIES

• Acid pKa: 14.157237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9119837
• LogD (pH = 7.4): -2.7149189
• Log P: -0.96709406
• Molar Refractivity: 45.826 cm^3
• Polarizability: 17.476557 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