1H-indazole-5-carboxylic acid

• ChemBase ID: 53175
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1(ccc2c(c1)cn[nH]2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)5-1-2-7-6(3-5)4-9-10-7/h1-4H,(H,9,10)(H,11,12)
• InChIKey: MAVGBUDLHOOROM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole-5-carboxylic acid
• IUPAC Traditional name: 1H-indazole-5-carboxylic acid
• Synonyms: 5-Carboxy-1H-indazole; 1H-Indazole-5-carboxylic acid; 1H-Indazole-5-carboxylic acid; Indazole-5-carboxylic acid; 1H-吲唑-5-羧酸

Database IDs

• CAS Number: 561700-61-6; 61700-61-6
• MDL Number: MFCD06804570
• PubChem SID: 162057938
• PubChem CID: 4248454

CALCULATED PROPERTIES

• Acid pKa: 3.6288497
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9142144
• LogD (pH = 7.4): -2.3790836
• Log P: 0.9538906
• Molar Refractivity: 43.3293 cm^3
• Polarizability: 16.9636 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >250°C; 318-322 °C; 318-322°C
• Hydrophobicity(logP): 1.783

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 702455

Packaging
1 g in glass bottle