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

• ChemBase ID: 254770
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: N1(c2ncccn2)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1c1ncccn1
• InChI: InChI=1S/C9H11N3O2/c13-8(14)7-3-1-6-12(7)9-10-4-2-5-11-9/h2,4-5,7H,1,3,6H2,(H,13,14)
• InChIKey: UKGYNTRXPAKSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-pyrimidin-2-ylpyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD03859477
• PubChem SID: 164310680
• PubChem CID: 656362

CALCULATED PROPERTIES

• Acid pKa: 2.7089067
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0936817
• LogD (pH = 7.4): -2.4519532
• Log P: 0.361754
• Molar Refractivity: 50.4678 cm^3
• Polarizability: 18.73397 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.521

Product Information

• Purity: 95%