1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 16627
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: N1(CC(CC1=O)C(=O)O)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)O)C
• InChI: InChI=1S/C9H16N2O3/c1-10(2)3-4-11-6-7(9(13)14)5-8(11)12/h7H,3-6H2,1-2H3,(H,13,14)
• InChIKey: YLZBIUIUXVYRRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[2-(Dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid; 1-[2-(Dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid; 1-(2-Dimethylamino-ethyl)-5-oxo-pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 856437-22-4
• MDL Number: MFCD06589779
• PubChem SID: 160979934
• PubChem CID: 654521

CALCULATED PROPERTIES

• Acid pKa: 4.1921935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6949632
• LogD (pH = 7.4): -3.7075522
• Log P: -3.6840577
• Molar Refractivity: 51.2596 cm^3
• Polarizability: 19.891874 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Partition Coefficient: -1.323
• Hydrophobicity(logP): -1.849

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C9H16N2O3

DETAILS

Sigma Aldrich - CBR00452

Other Notes
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Legal Information
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