1H-indazole-3-carboxylic acid

• ChemBase ID: 24704
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1(n[nH]c2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H,9,10)(H,11,12)
• InChIKey: BHXVYTQDWMQVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1H-indazole-3-carboxylic acid
• Synonyms: Indazole-3-carboxylic acid; 1H-Indazole-3-carboxylic acid; 3-Carboxy-1H-indazole; 1H-Indazole-3-carboxylic Acid; 3(1H)-Indazolecarboxylic Acid; 3-Carboxyindazole; NSC 520610; Indazole-3-carboxylic Acid; 吲唑-3-羧酸

Database IDs

• CAS Number: 4498-67-3
• EC Number: 224-794-5
• MDL Number: MFCD00211066
• Beilstein Number: 6354
• PubChem SID: 24880476; 160988011
• PubChem CID: 78250

CALCULATED PROPERTIES

• Acid pKa: 3.1207244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0118428
• LogD (pH = 7.4): -2.1186574
• Log P: 1.3397409
• Molar Refractivity: 42.9573 cm^3
• Polarizability: 16.980202 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: beige powder; Light Yellow PowderPale Yellow Solid
• Melting Point: 261-263°C; 266-270 °C (dec.); 266-270°C
• Partition Coefficient: 1.572

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC); 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6N2O2

DETAILS

Sigma Aldrich - 56915

Packaging
10, 50 g in poly bottle

Toronto Research Chemicals - I505000

Indole derivatives useful in treatment of pain and inflammation.

REFERENCES

• Khanna P., et al.: Biochemistry, 40, 1441 (2001)