N-(2-aminoethyl)-5-methylpyridin-2-amine dihydrochloride

• ChemBase ID: 276837
• Molecular Formular: C8H15Cl2N3
• Molecular Mass: 224.1308
• Monoisotopic Mass: 223.06430286
• SMILES: n1c(NCCN)ccc(c1)C.Cl.Cl
• Canonical SMILES: NCCNc1ccc(cn1)C.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c1-7-2-3-8(11-6-7)10-5-4-9;;/h2-3,6H,4-5,9H2,1H3,(H,10,11);2*1H
• InChIKey: ISQLTWRUWVWIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-5-methylpyridin-2-amine dihydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-5-methylpyridin-2-amine dihydrochloride
• Synonyms: N-(2-aminoethyl)-5-methylpyridin-2-amine dihydrochloride

Database IDs

• MDL Number: MFCD19686260
• PubChem SID: 164332747
• PubChem CID: 54594370

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.727588
• LogD (pH = 7.4): -1.6215613
• Log P: 0.5392466
• Molar Refractivity: 47.3994 cm^3
• Polarizability: 17.545889 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 0.925

Product Information

• Purity: 95%