1-(pyrimidin-2-yl)piperidine-2-carboxylic acid

• ChemBase ID: 62572
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: N1(c2ncccn2)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1c1ncccn1
• InChI: InChI=1S/C10H13N3O2/c14-9(15)8-4-1-2-7-13(8)10-11-5-3-6-12-10/h3,5-6,8H,1-2,4,7H2,(H,14,15)
• InChIKey: SKENNNIZCVLEPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-yl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(pyrimidin-2-yl)piperidine-2-carboxylic acid
• Synonyms: 1-Pyrimidin-2-yl-piperidine-2-carboxylic acid; 1-pyrimidin-2-ylpiperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08059687
• PubChem SID: 162028311
• PubChem CID: 16769819

CALCULATED PROPERTIES

• Acid pKa: 3.8796434
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5331664
• LogD (pH = 7.4): -1.9697282
• Log P: 0.8613604
• Molar Refractivity: 55.0688 cm^3
• Polarizability: 20.561003 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.939

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%