methyl 1H-indazole-3-carboxylate

• ChemBase ID: 67431
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: [nH]1nc(c2ccccc12)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)8-6-4-2-3-5-7(6)10-11-8/h2-5H,1H3,(H,10,11)
• InChIKey: KWTCVAHCQGKXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-indazole-3-carboxylate
• IUPAC Traditional name: methyl 1H-indazole-3-carboxylate
• Synonyms: 1H-Indazole-3-carboxylic acid methyl ester; methyl 1H-indazole-3-carboxylate

Database IDs

• CAS Number: 43120-28-1
• MDL Number: MFCD01138133; MFCD20502605
• PubChem SID: 162033166
• PubChem CID: 657476

CALCULATED PROPERTIES

• Acid pKa: 9.473002
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4855899
• LogD (pH = 7.4): 1.4820691
• Log P: 1.4856349
• Molar Refractivity: 47.7264 cm^3
• Polarizability: 19.074389 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.002

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%