1-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase ID: 114810
• Molecular Formular: C11H15ClN4O2
• Molecular Mass: 270.7154
• Monoisotopic Mass: 270.08835342
• SMILES: c1(nc(nc(c1N)C)Cl)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1nc(Cl)nc(c1N)C
• InChI: InChI=1S/C11H15ClN4O2/c1-6-8(13)9(15-11(12)14-6)16-4-2-7(3-5-16)10(17)18/h7H,2-5,13H2,1H3,(H,17,18)
• InChIKey: AYZSZZGEUSOKRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(5-Amino-2-chloro-6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07440194
• PubChem SID: 162100226
• PubChem CID: 7147207

CALCULATED PROPERTIES

• Acid pKa: 3.9188077
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6875818
• LogD (pH = 7.4): -2.2348495
• Log P: 0.5249736
• Molar Refractivity: 70.6368 cm^3
• Polarizability: 25.525143 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.374

Product Information

• Purity: 95+%