tert-butyl 4-amino-7-bromo-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 800827
• Molecular Formular: C14H19BrN2O2
• Molecular Mass: 327.21686
• Monoisotopic Mass: 326.06298986
• SMILES: c1(cc2c(cc1)C(CCN2C(=O)OC(C)(C)C)N)Br
• Canonical SMILES: NC1CCN(c2c1ccc(c2)Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-7-6-11(16)10-5-4-9(15)8-12(10)17/h4-5,8,11H,6-7,16H2,1-3H3
• InChIKey: BXYYWBRHZZJEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-amino-7-bromo-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-amino-7-bromo-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: tert-butyl 4-amino-7-bromo-3,4-dihydroquinoline-1(2H)-carboxylate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34292573
• LogD (pH = 7.4): 0.8802767
• Log P: 2.590996
• Molar Refractivity: 78.1289 cm^3
• Polarizability: 30.518456 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%