(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid hydrate

• ChemBase ID: 154707
• Molecular Formular: C6H12N2O5
• Molecular Mass: 192.16988
• Monoisotopic Mass: 192.07462149
• SMILES: C1[C@@H](NC[C@]1(C(=O)O)N)C(=O)O.O
• Canonical SMILES: OC(=O)[C@@H]1NC[C@@](C1)(N)C(=O)O.O
• InChI: InChI=1S/C6H10N2O4.H2O/c7-6(5(11)12)1-3(4(9)10)8-2-6;/h3,8H,1-2,7H2,(H,9,10)(H,11,12);1H2/t3-,6-;/m1./s1
• InChIKey: XAIFFDPAANKDRF-VIKFZCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid hydrate
• IUPAC Traditional name: (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid hydrate
• Synonyms: 4-amino-2,4-pyrrolidinedicarboxylic acid; 2R, 4R-APDC monohydrate

Database IDs

• CAS Number: 169209-63-6(anhydrous)
• MDL Number: MFCD16875409
• PubChem SID: 162248845
• PubChem CID: 71311948

CALCULATED PROPERTIES

• Acid pKa: 0.99308723
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.374685
• LogD (pH = 7.4): -6.9465933
• Log P: -6.3589444
• Molar Refractivity: 37.1641 cm^3
• Polarizability: 15.324482 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: ≥2 mg/mL
• Apperance: white powder

Safety Information

• Storage Condition: desiccated
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C6H10N2O4 · H2O

DETAILS

Sigma Aldrich - A7361

Biochem/physiol Actions
2R,4R-APDC is a Group II mGluR metabotropic glutamate receptor.
Application
2R,4R-APDC is a Group II mGluR metabotropic glutamate receptor agonist.