methyl 1H-indazole-4-carboxylate

• ChemBase ID: 64506
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c12c(C(=O)OC)cccc1[nH]nc2
• Canonical SMILES: COC(=O)c1cccc2c1cn[nH]2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)6-3-2-4-8-7(6)5-10-11-8/h2-5H,1H3,(H,10,11)
• InChIKey: MEXWKIOTIDFYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-indazole-4-carboxylate
• IUPAC Traditional name: methyl 1H-indazole-4-carboxylate
• Synonyms: 4-(Methoxycarbonyl)-1H-indazole; Methyl 1H-indazole-4-carboxylate; 1H-Indazole-4-carboxylic acid methyl ester; Methyl 1H-indazole-4-carboxylate

Database IDs

• CAS Number: 192945-49-6
• MDL Number: MFCD07371610
• PubChem SID: 162030245
• PubChem CID: 6623327

CALCULATED PROPERTIES

• Acid pKa: 10.017482
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2997683
• LogD (pH = 7.4): 1.2987636
• Log P: 1.2997847
• Molar Refractivity: 48.0984 cm^3
• Polarizability: 19.064707 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-138 °C; 133-138°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H8N2O2

DETAILS

Sigma Aldrich - 729744

Packaging
1 g in glass bottle