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

• ChemBase ID: 16585
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N1(CC(CC1=O)C(=O)O)Cc1cccnc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C11H12N2O3/c14-10-4-9(11(15)16)7-13(10)6-8-2-1-3-12-5-8/h1-3,5,9H,4,6-7H2,(H,15,16)
• InChIKey: DJSGKVZNGKWZRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 842958-29-6
• MDL Number: MFCD04989710
• PubChem SID: 160979892
• PubChem CID: 652923

CALCULATED PROPERTIES

• Acid pKa: 3.7970579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0139725
• LogD (pH = 7.4): -3.6084423
• Log P: -1.3826933
• Molar Refractivity: 55.6962 cm^3
• Polarizability: 21.528637 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%