tert-butyl 5,6-dichloro-1H-indole-1-carboxylate

• ChemBase ID: 66936
• Molecular Formular: C13H13Cl2NO2
• Molecular Mass: 286.15382
• Monoisotopic Mass: 285.03233402
• SMILES: n1(ccc2cc(c(cc12)Cl)Cl)C(=O)OC(C)(C)C
• Canonical SMILES: Clc1cc2ccn(c2cc1Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H13Cl2NO2/c1-13(2,3)18-12(17)16-5-4-8-6-9(14)10(15)7-11(8)16/h4-7H,1-3H3
• InChIKey: AHHMXWQXWDGZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5,6-dichloro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5,6-dichloroindole-1-carboxylate
• Synonyms: 1-Boc-5,6-Dichloro-1H-indole

Database IDs

• CAS Number: 1209183-93-6
• MDL Number: MFCD09909712
• PubChem SID: 162032672
• PubChem CID: 45789932

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.273157
• LogD (pH = 7.4): 4.273157
• Log P: 4.273157
• Molar Refractivity: 71.4536 cm^3
• Polarizability: 29.259699 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%