5-amino-1-propyl-1,2-dihydropyridin-2-one hydrochloride

• ChemBase ID: 260184
• Molecular Formular: C8H13ClN2O
• Molecular Mass: 188.65462
• Monoisotopic Mass: 188.07164073
• SMILES: n1(c(=O)ccc(c1)N)CCC.Cl
• Canonical SMILES: CCCn1cc(N)ccc1=O.Cl
• InChI: InChI=1S/C8H12N2O.ClH/c1-2-5-10-6-7(9)3-4-8(10)11;/h3-4,6H,2,5,9H2,1H3;1H
• InChIKey: HWPWNDNKBKPCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-propyl-1,2-dihydropyridin-2-one hydrochloride
• IUPAC Traditional name: 5-amino-1-propylpyridin-2-one hydrochloride
• Synonyms: 5-amino-1-propyl-1,2-dihydropyridin-2-one hydrochloride

Database IDs

• MDL Number: MFCD12197140
• PubChem SID: 164316094
• PubChem CID: 45791516

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.08281248
• LogD (pH = 7.4): 0.08366299
• Log P: 0.08367384
• Molar Refractivity: 45.7644 cm^3
• Polarizability: 16.597801 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 0.245

Product Information

• Purity: 95%