1H-indazole-6-carboxylic acid

• ChemBase ID: 50296
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: n1[nH]c2c(c1)ccc(C(=O)O)c2
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)5-1-2-6-4-9-10-7(6)3-5/h1-4H,(H,9,10)(H,11,12)
• InChIKey: DNCVTVVLMRHJCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole-6-carboxylic acid
• IUPAC Traditional name: 1H-indazole-6-carboxylic acid
• Synonyms: 1H-Indazole-6-carboxylic acid; 6-Carboxy-1H-indazole; 1H-Indazole-6-carboxylic acid; 1H-吲唑-6-羧酸

Database IDs

• CAS Number: 704-91-6
• MDL Number: MFCD06804571
• PubChem SID: 162055059
• PubChem CID: 16227938

CALCULATED PROPERTIES

• Acid pKa: 3.6199706
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9230256
• LogD (pH = 7.4): -2.3823698
• Log P: 0.9538906
• Molar Refractivity: 43.3293 cm^3
• Polarizability: 16.966955 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297-300°C; 302-307 °C
• Hydrophobicity(logP): 1.78

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 702420

Packaging
1 g in glass bottle