ethyl 1-methyl-1H-indazole-3-carboxylate

• ChemBase ID: 88992
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1c(c2c(cccc2)n1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1cccc2)C
• InChI: InChI=1S/C11H12N2O2/c1-3-15-11(14)10-8-6-4-5-7-9(8)13(2)12-10/h4-7H,3H2,1-2H3
• InChIKey: BFBXCNIZWSOGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-1H-indazole-3-carboxylate
• IUPAC Traditional name: ethyl 1-methylindazole-3-carboxylate
• Synonyms: ethyl 1-methyl-1H-indazole-3-carboxylate; Ethyl 1-methyl-1H-indazole-3-carboxylate 97%

Database IDs

• CAS Number: 220488-05-1
• MDL Number: MFCD07368499
• PubChem SID: 162075878
• PubChem CID: 7060557

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9661189
• LogD (pH = 7.4): 1.966119
• Log P: 1.966119
• Molar Refractivity: 67.691 cm^3
• Polarizability: 22.678724 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-63°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%