2-[5-(cyclopentylcarbamoyl)-2-oxo-1,2-dihydropyridin-1-yl]acetic acid hydrochloride

• ChemBase ID: 62417
• Molecular Formular: C13H17ClN2O4
• Molecular Mass: 300.73808
• Monoisotopic Mass: 300.08768471
• SMILES: c1(cn(c(=O)cc1)CC(=O)O)C(=O)NC1CCCC1.Cl
• Canonical SMILES: OC(=O)Cn1cc(ccc1=O)C(=O)NC1CCCC1.Cl
• InChI: InChI=1S/C13H16N2O4.ClH/c16-11-6-5-9(7-15(11)8-12(17)18)13(19)14-10-3-1-2-4-10;/h5-7,10H,1-4,8H2,(H,14,19)(H,17,18);1H
• InChIKey: RSYITEJUAMLEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(cyclopentylcarbamoyl)-2-oxo-1,2-dihydropyridin-1-yl]acetic acid hydrochloride
• IUPAC Traditional name: [5-(cyclopentylcarbamoyl)-2-oxopyridin-1-yl]acetic acid hydrochloride
• Synonyms: (5-Cyclopentylcarbamoyl-2-oxo-2H-pyridin-1-yl)-acetic acid hydrochloride

Database IDs

• MDL Number: MFCD21605976
• PubChem SID: 162028156
• PubChem CID: 71298721

CALCULATED PROPERTIES

• Acid pKa: 3.6801581
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9199603
• LogD (pH = 7.4): -3.398938
• Log P: -0.2888336
• Molar Refractivity: 68.1579 cm^3
• Polarizability: 25.752014 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false