(2,4-dinitrophenyl)hydrazine 3,4-dihydro-2H-pyrrole-2-carboxylic acid hydrochloride

• ChemBase ID: 130975
• Molecular Formular: C11H14ClN5O6
• Molecular Mass: 347.71176
• Monoisotopic Mass: 347.06326087
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NN.C1CC(N=C1)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1CCC=N1.NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-].Cl
• InChI: InChI=1S/C6H6N4O4.C5H7NO2.ClH/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14;7-5(8)4-2-1-3-6-4;/h1-3,8H,7H2;3-4H,1-2H2,(H,7,8);1H
• InChIKey: LALQGCDAINDVFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dinitrophenyl)hydrazine 3,4-dihydro-2H-pyrrole-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-pyrroline-5-carboxylic acid 2,4-dinitrophenylhydrazine hydrochloride
• Synonyms: DL-Δ1-Pyrroline-5-carboxylic acid 2,4-dinitrophenylhydrazine hydrochloride double salt

Database IDs

• CAS Number: 108321-37-5
• MDL Number: MFCD00079235
• PubChem SID: 162225253
• PubChem CID: 14849241

CALCULATED PROPERTIES

• Acid pKa: 12.44973
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8387378
• LogD (pH = 7.4): 1.8818111
• Log P: 1.8948568
• Molar Refractivity: 50.4141 cm^3
• Polarizability: 16.839235 Å^3
• Polar Surface Area: 129.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - P3545

Application
Stable source of glutamic semialdehyde