ethyl 4,5,6,7-tetrahydro-1H-indazole-3-carboxylate

• ChemBase ID: 71057
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C10H14N2O2/c1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9/h2-6H2,1H3,(H,11,12)
• InChIKey: HESKTUHERVMQMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
• IUPAC Traditional name: ethyl 4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
• Synonyms: Ethyl 4,5,6,7-tetrahydro-1H-indazole-3-carboxylate; 4,5,6,7-TETRAHYDRO-1H-INDAZOLE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 4492/2/8; 4492-02-8
• MDL Number: MFCD02942367
• PubChem SID: 162036763
• PubChem CID: 6624328

CALCULATED PROPERTIES

• Acid pKa: 10.927883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0399106
• LogD (pH = 7.4): 2.0397873
• Log P: 2.039913
• Molar Refractivity: 53.661 cm^3
• Polarizability: 19.920048 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%