sodium 2-amino-4-nitrobenzen-1-olate

• ChemBase ID: 107408
• Molecular Formular: C6H5N2NaO3
• Molecular Mass: 176.10527
• Monoisotopic Mass: 176.01978631
• SMILES: [Na+].Nc1cc(ccc1[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)N)[O-].[Na+]
• InChI: InChI=1S/C6H6N2O3.Na/c7-5-3-4(8(10)11)1-2-6(5)9;/h1-3,9H,7H2;/q;+1/p-1
• InChIKey: QROXVHUAKDVYQE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-amino-4-nitrobenzen-1-olate
• IUPAC Traditional name: potassium 2-amino-4-nitrobenzenolate; sodium 2-amino-4-nitrobenzenolate
• Synonyms: p-NITRO-o-AMINOPHENOL, SODIUM SALT; Sodium 2-amino-4-nitrophenolate

Database IDs

• CAS Number: 61702-43-0
• MDL Number: MFCD00067428
• PubChem SID: 162093451
• PubChem CID: 5485279

CALCULATED PROPERTIES

• Acid pKa: 7.861511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.778735
• LogD (pH = 7.4): 0.6527817
• Log P: 0.7807387
• Molar Refractivity: 49.6101 cm^3
• Polarizability: 13.768906 Å^3
• Polar Surface Area: 92.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05203581

MP Biomedicals Rare Chemical collection