1-(pyridin-4-yl)but-3-en-1-amine dihydrochloride

• ChemBase ID: 275270
• Molecular Formular: C9H14Cl2N2
• Molecular Mass: 221.12686
• Monoisotopic Mass: 220.05340382
• SMILES: n1ccc(C(N)CC=C)cc1.Cl.Cl
• Canonical SMILES: C=CCC(c1ccncc1)N.Cl.Cl
• InChI: InChI=1S/C9H12N2.2ClH/c1-2-3-9(10)8-4-6-11-7-5-8;;/h2,4-7,9H,1,3,10H2;2*1H
• InChIKey: GSGFJLKTEYCPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-yl)but-3-en-1-amine dihydrochloride
• IUPAC Traditional name: 1-(pyridin-4-yl)but-3-en-1-amine dihydrochloride
• Synonyms: 1-(pyridin-4-yl)but-3-en-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD18917309
• PubChem SID: 164331180
• PubChem CID: 54593609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0293863
• LogD (pH = 7.4): -1.0947487
• Log P: 0.96101993
• Molar Refractivity: 45.9624 cm^3
• Polarizability: 18.109426 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.48

Product Information

• Purity: 95%