ethyl 2-methyl-2H-indazole-3-carboxylate

• ChemBase ID: 88995
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1c2c(c(n1C)C(=O)OCC)cccc2
• Canonical SMILES: CCOC(=O)c1n(C)nc2c1cccc2
• InChI: InChI=1S/C11H12N2O2/c1-3-15-11(14)10-8-6-4-5-7-9(8)12-13(10)2/h4-7H,3H2,1-2H3
• InChIKey: ANRAWGDDLJAFET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-2H-indazole-3-carboxylate
• IUPAC Traditional name: ethyl 2-methylindazole-3-carboxylate
• Synonyms: Ethyl 2-methyl-2H-indazole-3-carboxylate 95%; ethyl 2-methyl-2H-indazole-3-carboxylate

Database IDs

• CAS Number: 405275-87-8
• MDL Number: MFCD07368557
• PubChem SID: 162075881
• PubChem CID: 7060558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0567179
• LogD (pH = 7.4): 2.056719
• Log P: 2.056719
• Molar Refractivity: 67.691 cm^3
• Polarizability: 22.68454 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-52°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 95+%