1-[2-(4-carboxy-2-oxopyrrolidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 58701
• Molecular Formular: C12H16N2O6
• Molecular Mass: 284.26524
• Monoisotopic Mass: 284.10083624
• SMILES: C1(CN(C(=O)C1)CCN1C(=O)CC(C1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)CCN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C12H16N2O6/c15-9-3-7(11(17)18)5-13(9)1-2-14-6-8(12(19)20)4-10(14)16/h7-8H,1-6H2,(H,17,18)(H,19,20)
• InChIKey: OGLQPNPPUWVJFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-carboxy-2-oxopyrrolidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(4-carboxy-2-oxopyrrolidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1,1'-Ethane-1,2-diylbis(5-oxopyrrolidine-3-carboxylic acid); 1,1′-Ethylenebis(5-oxo-3-pyrrolidinecarboxylic acid); 1,1′-亚乙基双(5-氧代-3-吡咯烷甲酸)

Database IDs

• CAS Number: 2761-13-9
• EC Number: 220-427-8
• MDL Number: MFCD00003202
• PubChem SID: 162063464
• PubChem CID: 102876

CALCULATED PROPERTIES

• Acid pKa: 3.8245535
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.9047937
• LogD (pH = 7.4): -8.291457
• Log P: -2.1260874
• Molar Refractivity: 64.512 cm^3
• Polarizability: 25.11997 Å^3
• Polar Surface Area: 115.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Description: Diastereomers
• Empirical Formula (Hill Notation): C12H16N2O6
• Classification: Derivatives & analogs of Natural Compounds