6-(ethynyloxy)-1H-indazole hydrate

• ChemBase ID: 297090
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: C#COc1ccc2cn[nH]c2c1.O
• Canonical SMILES: C#COc1ccc2c(c1)[nH]nc2.O
• InChI: InChI=1S/C9H6N2O.H2O/c1-2-12-8-4-3-7-6-10-11-9(7)5-8;/h1,3-6H,(H,10,11);1H2
• InChIKey: DIKRLOKMORLGHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(ethynyloxy)-1H-indazole hydrate
• IUPAC Traditional name: 6-(ethynyloxy)-1H-indazole hydrate
• Synonyms: 1H-Indazole-6-carboxylic acid methyl ester; Methyl 1H-indazole-6-carboxylate; 1H-吲唑-6-羧酸甲酯

Database IDs

• CAS Number: 170487-40-8
• MDL Number: MFCD07371612
• PubChem SID: 180682621
• PubChem CID: 73995142

CALCULATED PROPERTIES

• Acid pKa: 12.120509
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5067775
• LogD (pH = 7.4): 1.5067917
• Log P: 1.5068
• Molar Refractivity: 43.8226 cm^3
• Polarizability: 17.90282 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%