disodium (2R)-2-[(2,4-dinitrophenyl)amino]-3-sulfonatopropanoate hydrate

• ChemBase ID: 132696
• Molecular Formular: C9H9N3Na2O10S
• Molecular Mass: 397.2264
• Monoisotopic Mass: 396.98040307
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CS(=O)(=O)[O-])C(=O)[O-].O.[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)[C@H](CS(=O)(=O)[O-])Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C9H9N3O9S.2Na.H2O/c13-9(14)7(4-22(19,20)21)10-6-2-1-5(11(15)16)3-8(6)12(17)18;;;/h1-3,7,10H,4H2,(H,13,14)(H,19,20,21);;;1H2/q;2*+1;/p-2/t7-;;;/m0.../s1
• InChIKey: MSLSYEHLHPKCOJ-QTPLPEIMSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2R)-2-[(2,4-dinitrophenyl)amino]-3-sulfonatopropanoate hydrate
• IUPAC Traditional name: disodium (2R)-2-[(2,4-dinitrophenyl)amino]-3-sulfonatopropanoate hydrate
• Synonyms: N-(2,4-Dinitrophenyl)-L-cysteic acid disodium salt hydrate; DNP-L-cysteic acid disodium salt hydrate

Database IDs

• CAS Number: 16068-14-7
• PubChem SID: 162226973; 24893993
• PubChem CID: 16219263

CALCULATED PROPERTIES

• Acid pKa: -2.0074353
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): -4.6905713
• LogD (pH = 7.4): -5.206912
• Log P: 0.6862226
• Molar Refractivity: 81.1328 cm^3
• Polarizability: 26.251371 Å^3
• Polar Surface Area: 201.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 90-95%