1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 45587
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N1(C(=O)c2ccncc2)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1ccncc1
• InChI: InChI=1S/C11H12N2O3/c14-10(8-3-5-12-6-4-8)13-7-1-2-9(13)11(15)16/h3-6,9H,1-2,7H2,(H,15,16)
• InChIKey: HWSJOJYQNWMORF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-Isonicotinoylproline; 1-isonicotinoylpyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD00448260
• PubChem SID: 162050350
• PubChem CID: 16228413

CALCULATED PROPERTIES

• Acid pKa: 2.974716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0604815
• LogD (pH = 7.4): -3.2821221
• Log P: -0.44243303
• Molar Refractivity: 56.1438 cm^3
• Polarizability: 21.326666 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.062

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%