1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 250800
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: c1([nH]c(=O)cc(n1)C)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C11H15N3O3/c1-7-6-9(15)13-11(12-7)14-4-2-8(3-5-14)10(16)17/h6,8H,2-5H2,1H3,(H,16,17)(H,12,13,15)
• InChIKey: ZFFCTRRQTOQPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07687280
• PubChem SID: 164306710
• PubChem CID: 7063881

CALCULATED PROPERTIES

• Acid pKa: 3.898358
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5158321
• LogD (pH = 7.4): -3.0648384
• Log P: -1.2517352
• Molar Refractivity: 62.4188 cm^3
• Polarizability: 22.96833 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.293

Product Information

• Purity: 95%