potassium 2-amino-5-nitrobenzoate

• ChemBase ID: 295338
• Molecular Formular: C7H5KN2O4
• Molecular Mass: 220.2239
• Monoisotopic Mass: 219.98863833
• SMILES: c1cc(c(cc1[N+](=O)[O-])C(=O)[O-])N.[K+]
• Canonical SMILES: [O-]C(=O)c1cc(ccc1N)[N+](=O)[O-].[K+]
• InChI: InChI=1S/C7H6N2O4.K/c8-6-2-1-4(9(12)13)3-5(6)7(10)11;/h1-3H,8H2,(H,10,11);/q;+1/p-1
• InChIKey: VUOPWTVKTDYMCB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-amino-5-nitrobenzoate
• IUPAC Traditional name: potassium 5-nitroanthranilate
• Synonyms: Potassium 2-amino-5-nitrobenzoate; 2-Amino-5-nitrobenzoic acid potassium salt; 2-氨基-5-硝基苯甲酸钾盐

Database IDs

• CAS Number: 209664-72-2
• EC Number: 210-493-6
• MDL Number: MFCD00156119
• PubChem SID: 180680869
• PubChem CID: 68494575

CALCULATED PROPERTIES

• Acid pKa: 4.072894
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.049510155
• LogD (pH = 7.4): -1.7249831
• Log P: 1.391887
• Molar Refractivity: 55.1722 cm^3
• Polarizability: 15.734723 Å^3
• Polar Surface Area: 109.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%