N,2-dihydroxybenzamide

• ChemBase ID: 3462
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: ONC(=O)c1ccccc1O
• Canonical SMILES: ONC(=O)c1ccccc1O
• InChI: InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)
• InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dihydroxybenzamide
• IUPAC Traditional name: @salicylhydroxamic acid; salicylhydroxamic acid
• Synonyms: Salicylhydroxamic Acid; Salicylhydroxamic acid; 2-Hydroxybenzohydroxamic acid; Salicylhydroxyamide; N,2-Dihydroxybenzamide; Salicylhydroxamic acid; N,2-Dihydroxy-benzamide; 2-Hydroxybenzenehydroxamic Acid; 2-Hydroxyphenylhydroxamic Acid; NSC 193440; NSC 5088; Salicylohydroxamic Acid; N,2-Dihydroxybenzamide; N,2-二羟基苯甲酰胺; 邻羟基苯甲酰异羟肟酸; 水杨羟肟酸; 水杨基羟肟酸

Database IDs

• CAS Number: 89-73-6
• EC Number: 201-934-3
• MDL Number: MFCD00002110
• Beilstein Number: 1210520
• Merck Index: 148331
• PubChem SID: 160966901; 46507261; 24899684
• PubChem CID: 66644
• CHEMBL: 849
• Wikipedia Title: Salicylhydroxamic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.009476
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1658077
• LogD (pH = 7.4): 1.0722182
• Log P: 1.167139
• Molar Refractivity: 38.8819 cm^3
• Polarizability: 14.450106 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.21
• LOG S: -1.28
• Solubility (Water): 8.03e+00 g/l

PROPERTIES

Physical Property

• Apperance: Brownish crystalline powder
• Melting Point: 175-178 °C; 177 °C (dec.)(lit.); ca 170°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• RTECS: VO6870000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40; 36/37/38-68
• Safety Statements: 22-26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H315-H319-H332-H335-H351; H341-H315-H319-H335-H303
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: HOC6H4CONHOH

DETAILS

MP Biomedicals - 02156576

Off-white to pink crystals.

MP Biomedicals - 05218363

MP Biomedicals Rare Chemical collection

DrugBank - DB03819

Drug information: experimental

Sigma Aldrich - S607

Packaging
25 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - S088400

Complexing agent.

REFERENCES

• Neeley, E., et al.: Int. J. Mol. Sci., 10, 3811 (2009)
• Peebles, C., et al.: Biotechnol. Bioeng., 103, 1248 (2009)
• Singh, A., et al.: J. Biol. Chem., 284, 20311 (2009)