1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 133210
• Molecular Formular: C11H11N3O6
• Molecular Mass: 281.22154
• Monoisotopic Mass: 281.06478509
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])N1CCCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCCN1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C11H11N3O6/c15-11(16)9-2-1-5-12(9)8-4-3-7(13(17)18)6-10(8)14(19)20/h3-4,6,9H,1-2,5H2,(H,15,16)
• InChIKey: MVZXUWLTGGBNHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: N-(2,4-dinitrophenyl)proline
• Synonyms: N-(2,4-Dinitrophenyl)-L-proline; DNP-L-proline

Database IDs

• CAS Number: 1655-55-6
• EC Number: 216-743-0
• MDL Number: MFCD00037319
• PubChem SID: 162227487; 24893458
• PubChem CID: 259587

CALCULATED PROPERTIES

• Acid pKa: 2.620118
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.7356474
• LogD (pH = 7.4): -1.4487416
• Log P: 2.0569952
• Molar Refractivity: 68.5069 cm^3
• Polarizability: 24.465816 Å^3
• Polar Surface Area: 132.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C