sodium 2-[(4-azido-2-nitrophenyl)amino]ethane-1-sulfonate hydrate

• ChemBase ID: 92138
• Molecular Formular: C8H10N5NaO6S
• Molecular Mass: 327.24967
• Monoisotopic Mass: 327.02494835
• SMILES: [N+](=O)(c1c(ccc(c1)N=[N+]=[N-])NCCS(=O)(=O)[O-])[O-].[Na+].O
• Canonical SMILES: [N-]=[N+]=Nc1ccc(c(c1)[N+](=O)[O-])NCCS(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C8H9N5O5S.Na.H2O/c9-12-11-6-1-2-7(8(5-6)13(14)15)10-3-4-19(16,17)18;;/h1-2,5,10H,3-4H2,(H,16,17,18);;1H2/q;+1;/p-1
• InChIKey: YZCJQDOFHQDBJW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(4-azido-2-nitrophenyl)amino]ethane-1-sulfonate hydrate
• IUPAC Traditional name: sodium 2-[(4-azido-2-nitrophenyl)amino]ethanesulfonate hydrate
• Synonyms: NAP-TAURINE; N-(4-Azido-2-nitrophenyl)-2-aminoethylsulphonate, sodium salt, dihydrate

Database IDs

• MDL Number: MFCD01320371
• PubChem SID: 162078836
• PubChem CID: 44119777

CALCULATED PROPERTIES

• Acid pKa: -1.9404256
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.0032138
• LogD (pH = 7.4): -1.0136297
• Log P: -0.3331168
• Molar Refractivity: 67.4287 cm^3
• Polarizability: 24.09987 Å^3
• Polar Surface Area: 144.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: repriced°C

DETAILS

Apollo Scientific Ltd - OR8560T

Photolysis of NAP-taurine produces a highly reactive nitrene which acts as a general covalent labeling reagent.