1-(4,6-dimethylpyrimidin-2-yl)piperidine-2-carboxylic acid

• ChemBase ID: 22207
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: c1c(nc(nc1C)N1C(CCCC1)C(=O)O)C
• Canonical SMILES: OC(=O)C1CCCCN1c1nc(C)cc(n1)C
• InChI: InChI=1S/C12H17N3O2/c1-8-7-9(2)14-12(13-8)15-6-4-3-5-10(15)11(16)17/h7,10H,3-6H2,1-2H3,(H,16,17)
• InChIKey: JMMVIQKIKSJKFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylpyrimidin-2-yl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4,6-dimethylpyrimidin-2-yl)piperidine-2-carboxylic acid
• Synonyms: 1-(4,6-Dimethylpyrimidin-2-yl)piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD07365327
• PubChem SID: 160985514
• PubChem CID: 43518838

CALCULATED PROPERTIES

• Acid pKa: 3.6767755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.10937674
• LogD (pH = 7.4): -1.5922619
• Log P: 0.33459297
• Molar Refractivity: 64.2518 cm^3
• Polarizability: 24.072374 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-151°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false