tert-butyl 4-(5-bromo-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase ID: 40611
• Molecular Formular: C18H21BrN2O2
• Molecular Mass: 377.27554
• Monoisotopic Mass: 376.07863992
• SMILES: c1(c2c([nH]c1)ccc(c2)Br)C1=CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: Brc1ccc2c(c1)c(c[nH]2)C1=CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H21BrN2O2/c1-18(2,3)23-17(22)21-8-6-12(7-9-21)15-11-20-16-5-4-13(19)10-14(15)16/h4-6,10-11,20H,7-9H2,1-3H3
• InChIKey: HVSRIJCRJQQFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-bromo-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
• Synonyms: tert-Butyl 4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate; 4-(5-Bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine, N-BOC protected; tert-Butyl 4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-1(2H)-pyridinecarboxylate

Database IDs

• CAS Number: 886361-90-6
• MDL Number: MFCD08276937
• PubChem SID: 162045374
• PubChem CID: 18526024

CALCULATED PROPERTIES

• Acid pKa: 16.143023
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1180797
• LogD (pH = 7.4): 4.1180797
• Log P: 4.1180797
• Molar Refractivity: 95.8794 cm^3
• Polarizability: 37.631207 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%