tert-butyl 3-(chloromethyl)-1H-indazole-1-carboxylate

• ChemBase ID: 803548
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: c1(nn(c2ccccc12)C(=O)OC(C)(C)C)CCl
• Canonical SMILES: ClCc1nn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H15ClN2O2/c1-13(2,3)18-12(17)16-11-7-5-4-6-9(11)10(8-14)15-16/h4-7H,8H2,1-3H3
• InChIKey: OHRCJZJQUGWYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(chloromethyl)-1H-indazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(chloromethyl)indazole-1-carboxylate
• Synonyms: 1H-INDAZOLE-1-CARBOXYLIC ACID, 3-(CHLOROMETHYL)-, 1,1-DIMETHYLETHYL ESTER

Database IDs

• CAS Number: 944899-34-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9580815
• LogD (pH = 7.4): 2.9580815
• Log P: 2.9580815
• Molar Refractivity: 70.1173 cm^3
• Polarizability: 28.262293 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%