1H-indazol-5-ol

• ChemBase ID: 64429
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: n1[nH]c2c(c1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C7H6N2O/c10-6-1-2-7-5(3-6)4-8-9-7/h1-4,10H,(H,8,9)
• InChIKey: ZHDXWEPRYNHNDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazol-5-ol
• IUPAC Traditional name: 1H-indazol-5-ol
• Synonyms: 5-Hydroxy-1H-indazole; 1H-Indazol-5-ol; 5-Hydroxy-1H-indazole; 1H-indazol-5-ol; 5-羟基-1H-吲唑; 1H-吲唑-5-醇

Database IDs

• CAS Number: 15579-15-4
• MDL Number: MFCD01938124
• PubChem SID: 162030168
• PubChem CID: 101438

CALCULATED PROPERTIES

• Acid pKa: 9.458612
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.99265605
• LogD (pH = 7.4): 0.9889877
• Log P: 0.99274236
• Molar Refractivity: 38.054 cm^3
• Polarizability: 15.247064 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C; 186-191 °C; 188-189°C
• Hydrophobicity(logP): 1.634

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6N2O

DETAILS

Sigma Aldrich - 717126

Packaging
1 g in glass bottle