5-amino-1-(2-methoxyethyl)-1,2-dihydropyridin-2-one hydrochloride

• ChemBase ID: 255169
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: n1(c(=O)ccc(c1)N)CCOC.Cl
• Canonical SMILES: COCCn1cc(N)ccc1=O.Cl
• InChI: InChI=1S/C8H12N2O2.ClH/c1-12-5-4-10-6-7(9)2-3-8(10)11;/h2-3,6H,4-5,9H2,1H3;1H
• InChIKey: LXTLXOUBZNKOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(2-methoxyethyl)-1,2-dihydropyridin-2-one hydrochloride
• IUPAC Traditional name: 5-amino-1-(2-methoxyethyl)pyridin-2-one hydrochloride
• Synonyms: 5-amino-1-(2-methoxyethyl)pyridin-2(1H)-one hydrochloride

Database IDs

• MDL Number: MFCD09971466
• PubChem SID: 164311079
• PubChem CID: 42887712

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8434853
• LogD (pH = 7.4): -0.8426428
• Log P: -0.842632
• Molar Refractivity: 47.5353 cm^3
• Polarizability: 17.311543 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.727

Product Information

• Purity: 95%