tert-butyl 6-bromo-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 290252
• Molecular Formular: C14H18BrNO2
• Molecular Mass: 312.20222
• Monoisotopic Mass: 311.05209082
• SMILES: O=C(N1CCCc2c1ccc(Br)c2)OC(C)(C)C
• Canonical SMILES: Brc1ccc2c(c1)CCCN2C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-8-4-5-10-9-11(15)6-7-12(10)16/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: HXVKARGTRMNFQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-bromo-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: tert-Butyl 6-bromo-3,4-dihydroquinoline-1(2H)-carboxylate

Database IDs

• CAS Number: 1123169-45-8
• PubChem SID: 180675783
• PubChem CID: 53408384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.001483
• LogD (pH = 7.4): 4.001483
• Log P: 4.001483
• Molar Refractivity: 74.9995 cm^3
• Polarizability: 28.992008 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%