ethyl 1H-indazole-3-carboxylate

• ChemBase ID: 66642
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: [nH]1nc(c2ccccc12)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: YLKPTYMNELPKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-indazole-3-carboxylate
• IUPAC Traditional name: ethyl 1H-indazole-3-carboxylate
• Synonyms: Ethyl 1H-indazole-3-carboxylate; 3-(Ethoxycarbonyl)-1H-indazole; 1H-Indazole-3-carboxylic acid ethyl ester; Ethyl 1H-indazole-3-carboxylate; 1H-INDAZOLE-3-CARBOXYLIC ACID ETHYL ESTER; 1H-吲唑-3-羧酸乙酯

Database IDs

• CAS Number: 4498-68-4
• EC Number: 224-795-0
• MDL Number: MFCD01138134
• PubChem SID: 162032379
• PubChem CID: 78251

CALCULATED PROPERTIES

• Acid pKa: 9.467972
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8423973
• LogD (pH = 7.4): 1.8388357
• Log P: 1.842443
• Molar Refractivity: 52.475 cm^3
• Polarizability: 20.916767 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-138°C

Safety Information

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

Product Information

• Purity: 95%; 95+%; 98%