tetrasodium 5-({[(1S)-1-(4-bromophenyl)ethyl]amino}(phosphonato)methyl)quinoxaline-2,3-bis(olate) hydrate

• ChemBase ID: 153895
• Molecular Formular: C17H15BrN3Na4O6P
• Molecular Mass: 560.154341
• Monoisotopic Mass: 558.94726097
• SMILES: C[C@@H](c1ccc(cc1)Br)NC(c1cccc2c1nc(c(n2)[O-])[O-])P(=O)([O-])[O-].O.[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: Brc1ccc(cc1)[C@@H](NC(P(=O)([O-])[O-])c1cccc2c1nc([O-])c(n2)[O-])C.O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C17H17BrN3O5P.4Na.H2O/c1-9(10-5-7-11(18)8-6-10)19-17(27(24,25)26)12-3-2-4-13-14(12)21-16(23)15(22)20-13;;;;;/h2-9,17,19H,1H3,(H,20,22)(H,21,23)(H2,24,25,26);;;;;1H2/q;4*+1;/p-4/t9-,17?;;;;;/m0...../s1
• InChIKey: SMGAGBKXHAHCGQ-VSYRWHDMSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 5-({[(1S)-1-(4-bromophenyl)ethyl]amino}(phosphonato)methyl)quinoxaline-2,3-bis(olate) hydrate
• IUPAC Traditional name: tetrasodium 5-({[(1S)-1-(4-bromophenyl)ethyl]amino}(phosphonato)methyl)quinoxaline-2,3-bis(olate) hydrate
• Synonyms: NVP-AAM077 tetrasodium hydrate; [[[(1S)-1-(4-Bromophenyl)ethyl]amino](1,2,3,4-tetrahydro-2,3-dioxo-5-quinoxalinyl)methyl] phosphonic acid tetrasodium hydrate; PEAQX tetrasodium hydrate

Database IDs

• CAS Number: 459836-30-7(freebase)
• PubChem SID: 162248034
• PubChem CID: 71311756

CALCULATED PROPERTIES

• Acid pKa: -0.7098456
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.0445259
• LogD (pH = 7.4): 1.1638899
• Log P: 2.0974314
• Molar Refractivity: 121.21 cm^3
• Polarizability: 40.176384 Å^3
• Polar Surface Area: 147.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: ~10 mg/mL
• Apperance: white solid

Safety Information

• Storage Condition: protect from light; under inert gas
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H13BrN3Na4O5P · xH2O

DETAILS

Sigma Aldrich - P1999

Biochem/physiol Actions
NMDA receptor antagonist.