ethyl 1H-indazole-7-carboxylate

• ChemBase ID: 70107
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: [nH]1ncc2cccc(c12)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccc2c1[nH]nc2
• InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)8-5-3-4-7-6-11-12-9(7)8/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: AZOFSDWPAJNIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-indazole-7-carboxylate
• IUPAC Traditional name: ethyl 1H-indazole-7-carboxylate
• Synonyms: Ethyl 1H-indazole-7-carboxylate; 1H-Indazole-7-carboxylic acid ethyl ester; Ethyl 1H-indazole-7-carboxylate; 1H-吲唑-7-羧酸乙酯

Database IDs

• CAS Number: 885278-74-0
• MDL Number: MFCD07371560
• PubChem SID: 162035832
• PubChem CID: 45790508

CALCULATED PROPERTIES

• Acid pKa: 9.152085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6564947
• LogD (pH = 7.4): 1.6491617
• Log P: 1.6565926
• Molar Refractivity: 52.847 cm^3
• Polarizability: 20.905937 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95%; 95+%; 96%