ethyl 1H-indazole-5-carboxylate

• ChemBase ID: 67334
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: [nH]1ncc2cc(ccc12)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)7-3-4-9-8(5-7)6-11-12-9/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: SKABXDPLIJIWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-indazole-5-carboxylate
• IUPAC Traditional name: ethyl 1H-indazole-5-carboxylate
• Synonyms: 5-(Ethoxycarbonyl)-1H-indazole; Ethyl 1H-indazole-5-carboxylate

Database IDs

• CAS Number: 192944-51-7
• MDL Number: MFCD03426220
• PubChem SID: 162033070
• PubChem CID: 1501980

CALCULATED PROPERTIES

• Acid pKa: 11.119208
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6565837
• LogD (pH = 7.4): 1.6565117
• Log P: 1.6565926
• Molar Refractivity: 52.847 cm^3
• Polarizability: 20.899721 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%