6-methyl-2-(piperidin-1-yl)pyrimidine-4-carboxylic acid

• ChemBase ID: 30858
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1(nc(C(=O)O)cc(n1)C)N1CCCCC1
• Canonical SMILES: Cc1nc(nc(c1)C(=O)O)N1CCCCC1
• InChI: InChI=1S/C11H15N3O2/c1-8-7-9(10(15)16)13-11(12-8)14-5-3-2-4-6-14/h7H,2-6H2,1H3,(H,15,16)
• InChIKey: SHPZZQLFUMCWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(piperidin-1-yl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-methyl-2-(piperidin-1-yl)pyrimidine-4-carboxylic acid
• Synonyms: 6-Methyl-2-piperidin-1-yl-pyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD10005858
• PubChem SID: 160994165
• PubChem CID: 24277248

CALCULATED PROPERTIES

• Acid pKa: 4.7313385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5557812
• LogD (pH = 7.4): -1.130528
• Log P: 1.8617349
• Molar Refractivity: 60.7146 cm^3
• Polarizability: 22.299618 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false