5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 30613
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1ncccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C11H12N2O3/c14-10-5-8(11(15)16)6-13(10)7-9-3-1-2-4-12-9/h1-4,8H,5-7H2,(H,15,16)
• InChIKey: OKAPMSWGSBQSMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid; 5-oxo-1-[(pyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid
• Synonyms: 5-Oxo-1-pyridin-2-ylmethyl-pyrrolidine-3-carboxylic acid; 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 845546-25-0
• MDL Number: MFCD06804433
• PubChem SID: 160993920
• PubChem CID: 4777987

CALCULATED PROPERTIES

• Acid pKa: 3.668984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0430634
• LogD (pH = 7.4): -3.61915
• Log P: -1.1078607
• Molar Refractivity: 55.174 cm^3
• Polarizability: 21.529446 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.105

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%