2-(piperidin-1-yl)pyrimidine-5-carboxylic acid

• ChemBase ID: 16097
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: c1(ncc(C(=O)O)cn1)N1CCCCC1
• Canonical SMILES: OC(=O)c1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C10H13N3O2/c14-9(15)8-6-11-10(12-7-8)13-4-2-1-3-5-13/h6-7H,1-5H2,(H,14,15)
• InChIKey: AZRMCOFZXOSTSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06801224
• PubChem SID: 160979404
• PubChem CID: 3160976

CALCULATED PROPERTIES

• Acid pKa: 3.9110398
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2563384
• LogD (pH = 7.4): -1.8663969
• Log P: 1.3445144
• Molar Refractivity: 56.4951 cm^3
• Polarizability: 20.538826 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

Product Information

• Purity: 98%