1-(2-aminoethyl)-1,2-dihydropyridin-2-one dihydrochloride

• ChemBase ID: 237442
• Molecular Formular: C7H12Cl2N2O
• Molecular Mass: 211.08898
• Monoisotopic Mass: 210.03266837
• SMILES: n1(c(=O)cccc1)CCN.Cl.Cl
• Canonical SMILES: NCCn1ccccc1=O.Cl.Cl
• InChI: InChI=1S/C7H10N2O.2ClH/c8-4-6-9-5-2-1-3-7(9)10;;/h1-3,5H,4,6,8H2;2*1H
• InChIKey: LZIIXOLKUWUDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-1,2-dihydropyridin-2-one dihydrochloride
• IUPAC Traditional name: 1-(2-aminoethyl)pyridin-2-one dihydrochloride
• Synonyms: 1-(2-aminoethyl)-1,2-dihydropyridin-2-one dihydrochloride

Database IDs

• MDL Number: MFCD22369954
• PubChem SID: 164293352
• PubChem CID: 71755936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4604642
• LogD (pH = 7.4): -2.1451814
• Log P: -0.55644584
• Molar Refractivity: 40.8918 cm^3
• Polarizability: 15.145628 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.54

Product Information

• Purity: 95%