(2S)-2-amino-4-(aminooxy)butanoic acid; bis(2,4,6-trinitrophenol)

• ChemBase ID: 131972
• Molecular Formular: C16H16N8O17
• Molecular Mass: 592.34164
• Monoisotopic Mass: 592.06334109
• SMILES: c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].C(CON)[C@@H](C(=O)O)N
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.NOCC[C@@H](C(=O)O)N
• InChI: InChI=1S/2C6H3N3O7.C4H10N2O3/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;5-3(4(7)8)1-2-9-6/h2*1-2,10H;3H,1-2,5-6H2,(H,7,8)/t;;3-/m..0/s1
• InChIKey: PHHPPJZEEWPEPW-VYFHOAEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(aminooxy)butanoic acid; bis(2,4,6-trinitrophenol)
• IUPAC Traditional name: canaline; bis(trinitrophenol)
• Synonyms: L-α-Amino-γ-(aminooxy)-n-butyric acid; L-Canaline dipicrate salt

Database IDs

• CAS Number: 39665-21-9
• MDL Number: MFCD00058369
• PubChem SID: 162226249
• PubChem CID: 71308502

CALCULATED PROPERTIES

• Acid pKa: 1.3459297
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.265402
• LogD (pH = 7.4): -0.26708618
• Log P: 1.4896331
• Molar Refractivity: 50.013 cm^3
• Polarizability: 17.085136 Å^3
• Polar Surface Area: 157.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3