1H-indazole-4-carboxylic acid

• ChemBase ID: 64466
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c12c(C(=O)O)cccc1[nH]nc2
• Canonical SMILES: OC(=O)c1cccc2c1cn[nH]2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)5-2-1-3-7-6(5)4-9-10-7/h1-4H,(H,9,10)(H,11,12)
• InChIKey: KGKZHHIUOZGUNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole-4-carboxylic acid
• IUPAC Traditional name: 1H-indazole-4-carboxylic acid
• Synonyms: 4-Carboxy-1H-indazole; 1H-Indazole-4-carboxylic acid; 1H-Indazole-4-carboxylic acid

Database IDs

• CAS Number: 677306-38-6
• MDL Number: MFCD03840644
• PubChem SID: 162030205
• PubChem CID: 21982323

CALCULATED PROPERTIES

• Acid pKa: 3.5560074
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.98421246
• LogD (pH = 7.4): -2.4041057
• Log P: 0.9538906
• Molar Refractivity: 43.3293 cm^3
• Polarizability: 16.970716 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 - 287°C; 288-293 °C; ca 280°C dec.
• Hydrophobicity(logP): 1.783

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6N2O2

DETAILS

Sigma Aldrich - 729752

Packaging
1 g in glass bottle