2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid

• ChemBase ID: 18743
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1(N2CCC(CC2)C)ncc(C(=O)O)cn1
• Canonical SMILES: CC1CCN(CC1)c1ncc(cn1)C(=O)O
• InChI: InChI=1S/C11H15N3O2/c1-8-2-4-14(5-3-8)11-12-6-9(7-13-11)10(15)16/h6-8H,2-5H2,1H3,(H,15,16)
• InChIKey: IWHFYGMSTRMUAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid
• Synonyms: 2-(4-Methyl-piperidin-1-yl)-pyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 883543-77-9
• MDL Number: MFCD08146597
• PubChem SID: 160982050
• PubChem CID: 6504226

CALCULATED PROPERTIES

• Acid pKa: 3.9110334
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.030677075
• LogD (pH = 7.4): -1.5793798
• Log P: 1.6315335
• Molar Refractivity: 61.0437 cm^3
• Polarizability: 22.368402 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