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

• ChemBase ID: 278017
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: c1(nc(C(=O)O)ccn1)N1CCCCC1
• Canonical SMILES: OC(=O)c1ccnc(n1)N1CCCCC1
• InChI: InChI=1S/C10H13N3O2/c14-9(15)8-4-5-11-10(12-8)13-6-2-1-3-7-13/h4-5H,1-3,6-7H2,(H,14,15)
• InChIKey: FIPFZKSXFLHCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14281565
• PubChem SID: 164333927
• PubChem CID: 44122246

CALCULATED PROPERTIES

• Acid pKa: 4.302053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4552243
• LogD (pH = 7.4): -1.2690068
• Log P: 1.7303647
• Molar Refractivity: 56.1231 cm^3
• Polarizability: 20.544569 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.672

Product Information

• Purity: 95%