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

• ChemBase ID: 44603
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: c1(nc(nc(c1)Cl)C)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1cc(Cl)nc(n1)C
• InChI: InChI=1S/C11H14ClN3O2/c1-7-13-9(12)6-10(14-7)15-4-2-8(3-5-15)11(16)17/h6,8H,2-5H2,1H3,(H,16,17)
• InChIKey: VWJQDRLTIJHYMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-2-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(6-chloro-2-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(6-Chloro-2-methyl-4-pyrimidinyl)-4-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD09972249
• PubChem SID: 162049366
• PubChem CID: 25918901

CALCULATED PROPERTIES

• Acid pKa: 3.4812958
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4595375
• LogD (pH = 7.4): -1.0531307
• Log P: 1.5332682
• Molar Refractivity: 66.3368 cm^3
• Polarizability: 24.31092 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212 °C; 210-212°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%