1-(pyrimidin-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 62444
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: N1(c2ncccn2)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C10H13N3O2/c14-9(15)8-3-1-6-13(7-8)10-11-4-2-5-12-10/h2,4-5,8H,1,3,6-7H2,(H,14,15)
• InChIKey: BQYFIPZSFFELOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(pyrimidin-2-yl)piperidine-3-carboxylic acid
• Synonyms: 1-Pyrimidin-2-yl-piperidine-3-carboxylic acid; 1-(pyrimidin-2-yl)piperidine-3-carboxylic acid; 1-pyrimidin-2-ylpiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD06255172
• PubChem SID: 162028183
• PubChem CID: 4736951

CALCULATED PROPERTIES

• Acid pKa: 4.0553727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.63964975
• LogD (pH = 7.4): -2.1951668
• Log P: 0.5215513
• Molar Refractivity: 55.3248 cm^3
• Polarizability: 20.561285 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 0.774

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%