2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid

• ChemBase ID: 18740
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1(N2CC(CCC2)C)ncc(C(=O)O)cn1
• Canonical SMILES: CC1CCCN(C1)c1ncc(cn1)C(=O)O
• InChI: InChI=1S/C11H15N3O2/c1-8-3-2-4-14(7-8)11-12-5-9(6-13-11)10(15)16/h5-6,8H,2-4,7H2,1H3,(H,15,16)
• InChIKey: ZBPJIQBIMIRUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid
• Synonyms: 2-(3-Methyl-piperidin-1-yl)-pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD08146594
• PubChem SID: 160982047
• PubChem CID: 6504223

CALCULATED PROPERTIES

• Acid pKa: 3.9109552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10858792
• LogD (pH = 7.4): -1.5014497
• Log P: 1.7094872
• Molar Refractivity: 60.9667 cm^3
• Polarizability: 22.368397 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