methyl 1H-indazole-6-carboxylate

• ChemBase ID: 64510
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1[nH]c2c(c1)ccc(C(=O)OC)c2
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-5-10-11-8(7)4-6/h2-5H,1H3,(H,10,11)
• InChIKey: TUSICEWIXLMXEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-indazole-6-carboxylate
• IUPAC Traditional name: methyl 1H-indazole-6-carboxylate
• Synonyms: 1H-Indazole-6-carboxylic acid methyl ester; 6-(Methoxycarbonyl)-1H-indole; Methyl 1H-indazole-6-carboxylate; 1H-Indazole-6-carboxylic acid methyl ester; Methyl indazole-6-carboxylate

Database IDs

• CAS Number: 170487-40-8
• MDL Number: MFCD07371612
• PubChem SID: 162030249
• PubChem CID: 286535

CALCULATED PROPERTIES

• Acid pKa: 9.861981
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2997552
• LogD (pH = 7.4): 1.2983247
• Log P: 1.2997847
• Molar Refractivity: 48.0984 cm^3
• Polarizability: 19.060883 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%