3-(pyridin-2-yl)prop-2-yn-1-amine dihydrochloride

• ChemBase ID: 240815
• Molecular Formular: C8H10Cl2N2
• Molecular Mass: 205.0844
• Monoisotopic Mass: 204.02210369
• SMILES: C(#CCN)c1ncccc1.Cl.Cl
• Canonical SMILES: NCC#Cc1ccccn1.Cl.Cl
• InChI: InChI=1S/C8H8N2.2ClH/c9-6-3-5-8-4-1-2-7-10-8;;/h1-2,4,7H,6,9H2;2*1H
• InChIKey: MPQYUAZSSNTKQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)prop-2-yn-1-amine dihydrochloride
• IUPAC Traditional name: 3-(pyridin-2-yl)prop-2-yn-1-amine dihydrochloride
• Synonyms: 3-(pyridin-2-yl)prop-2-yn-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD22392223
• PubChem SID: 164296725
• PubChem CID: 11310247

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9363629
• LogD (pH = 7.4): -0.32233626
• Log P: 0.7410361
• Molar Refractivity: 37.6344 cm^3
• Polarizability: 15.388875 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): -0.443

Product Information

• Purity: 95%