5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 16962
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N1(CC(CC1=O)C(=O)O)Cc1ccncc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1ccncc1
• InChI: InChI=1S/C11H12N2O3/c14-10-5-9(11(15)16)7-13(10)6-8-1-3-12-4-2-8/h1-4,9H,5-7H2,(H,15,16)
• InChIKey: BCJSOSLBUXFEGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid; 5-oxo-1-[(pyridin-4-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
• Synonyms: 5-Oxo-1-pyridin-4-ylmethyl-pyrrolidine-3-carboxylic acid; 5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid; 5-OXO-1-(4-PYRIDINYLMETHYL)-3-PYRROLIDINECARBOXYLIC ACID

Database IDs

• CAS Number: 304859-15-2
• MDL Number: MFCD06589808
• PubChem SID: 160980269
• PubChem CID: 3157477

CALCULATED PROPERTIES

• Acid pKa: 3.8103192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.970461
• LogD (pH = 7.4): -3.5564787
• Log P: -1.4409527
• Molar Refractivity: 55.6962 cm^3
• Polarizability: 21.528393 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%