2,2-dihydroxy-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 80875
• Molecular Formular: C9H6O4
• Molecular Mass: 178.14154
• Monoisotopic Mass: 178.02660867
• SMILES: O=C1c2c(cccc2)C(=O)C1(O)O
• Canonical SMILES: O=C1c2ccccc2C(=O)C1(O)O
• InChI: InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H
• InChIKey: FEMOMIGRRWSMCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dihydroxy-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: ninhydrin
• Synonyms: 1,2,3-Indantrione; Ninhydrin, ACS reagent; 2,2-dihydroxy-1H-indene-1,3(2H)-dione; 1,2,3-Indantrione hydrate; Ninhydrin; NINHYDRIN; 1,2,3-Indantrione monohydrate; 2,2-Dihydroxy-1,3-indanedione; Trioxohydrindene monohydrate; NINHYDRIN, ACS; Ninhydrin; 2,2-Dihydroxyindane-1,3-dione; 茚三酮单水合物, ACS试剂; 2,2-二羟基-1,3-茚二酮; 苯并戊三酮 一水合物; 苯并环丙三酮 一水合物; 茚三酮

Database IDs

• CAS Number: 485-47-2
• EC Number: 207-618-1
• MDL Number: MFCD00003791
• Beilstein Number: 1910963
• Merck Index: 146554
• PubChem SID: 24849098; 162067994; 24886409; 24897715; 24860224
• PubChem CID: 10236
• CHEMBL: 1221925
• Chemspider ID: 9819
• Wikipedia Title: Ninhydrin

CALCULATED PROPERTIES

• Acid pKa: 8.266808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4507201
• LogD (pH = 7.4): 0.39610538
• Log P: 0.45146173
• Molar Refractivity: 43.4446 cm^3
• Polarizability: 16.54283 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble100 mg/mL; H2O: passes test; H2O: soluble50 mg/mL (with sonication); Soluble in water and alcohol
• Apperance: Crystalline; White solid; white to brownish-white, crystals
• Melting Point: 250 °C (dec.)(lit.); 250 °C (decomp.); 250°C (decomposes); 250(dec.)°C; 251°C dec.
• Density: 0.862 g/cm^3
• Absorption Wavelength: λmax 228 nm
• pH: 4.6-5.0 (20 °C, 1%)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• Storage Warning: Harmful; Light Sensitive
• RTECS: NK5425000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3143
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: 22-36/37/38; R:22-36/37/38; R22, R36, R37, R38
• Safety Statements: 26; 26-36/37; S:20-26-37/39-45; S26, S28, S36
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 151
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (UV); ≥98.0%; ≥98.0% (UV); ≥99%; 97%; 99%
• Grade: ACS; ACS reagent; JIS special grade; puriss. p.a.; REAGENT
• Suitability: passes test for sensitivity to amino acids; suitable for amino acid analysis; suitable for amino acid detection
• Ignition Residue: ≤0.1% (as SO4)
• Identification: passes test
• Empirical Formula (Hill Notation): C9H6O4

DETAILS

MP Biomedicals - 02152550

Monohydrate
ACS Reagent Grade

MP Biomedicals - 05206039

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 33437

Application
Used for the detection of free amino groups in amino acids, peptides and proteins.

Sigma Aldrich - 72490

Application
Used for the detection of free amino groups in amino acids, peptides and proteins.
suitable for Kaiser test

Sigma Aldrich - 72491

Application
Used for the detection of free amino groups in amino acids, peptides and proteins.
Packaging
25, 50, 250 g in glass bottle

Sigma Aldrich - 72489

Application
Used for the detection of free amino groups in amino acids, peptides and proteins.
suitable for Kaiser test

Sigma Aldrich - 21-1520

Application
Used for the detection of free amino groups in amino acids, peptides and proteins.

Sigma Aldrich - N4876

Application
用于检测氨基酸、肽和蛋白质中的游离氨基
包装
100, 500 g in glass bottle

Sigma Aldrich - 151173

Application
Used for the detection of free amino groups in amino acids, peptides and proteins.
Used in the detection and assay of peptides, amino acids, amines, and amino sugars yielding highly fluorescent ternary compounds with aldehydes and primary amines. Reaction with sarcosine or proline gives azomethine ylides.
Packaging
10, 25, 100 g in glass bottle

Sigma Aldrich - 21-1510

Application
Used for the detection of free amino groups in amino acids, peptides and proteins.

Sigma Aldrich - 454044

Application
Used for the detection of free amino groups in amino acids, peptides and proteins.
Packaging
10, 50 g in glass bottle

REFERENCES

• Reagent for the detection and determination of peptides and amino acids.
• Reviews: Chem. Rev., 60, 39 (1960); Tetrahedron, 34, 1285 (1978); 47, 8791 (1991).