1-(3-aminopropyl)-1,2-dihydropyridin-2-one hydrochloride

• ChemBase ID: 258651
• Molecular Formular: C8H13ClN2O
• Molecular Mass: 188.65462
• Monoisotopic Mass: 188.07164073
• SMILES: n1(c(=O)cccc1)CCCN.Cl
• Canonical SMILES: NCCCn1ccccc1=O.Cl
• InChI: InChI=1S/C8H12N2O.ClH/c9-5-3-7-10-6-2-1-4-8(10)11;/h1-2,4,6H,3,5,7,9H2;1H
• InChIKey: ZWKIRJQMDJQFGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropyl)-1,2-dihydropyridin-2-one hydrochloride
• IUPAC Traditional name: 1-(3-aminopropyl)pyridin-2-one hydrochloride
• Synonyms: 1-(3-aminopropyl)-1,2-dihydropyridin-2-one hydrochloride

Database IDs

• MDL Number: MFCD11857850
• PubChem SID: 164314561
• PubChem CID: 43810793

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5049822
• LogD (pH = 7.4): -2.7803516
• Log P: -0.4964861
• Molar Refractivity: 45.7572 cm^3
• Polarizability: 16.98697 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.326

Product Information

• Purity: 95%