tert-butyl N-(6-bromo-2-propylquinolin-4-yl)carbamate

• ChemBase ID: 805003
• Molecular Formular: C17H21BrN2O2
• Molecular Mass: 365.26484
• Monoisotopic Mass: 364.07863992
• SMILES: c1cc2c(cc1Br)c(cc(n2)CCC)NC(=O)OC(C)(C)C
• Canonical SMILES: CCCc1cc(NC(=O)OC(C)(C)C)c2c(n1)ccc(c2)Br
• InChI: InChI=1S/C17H21BrN2O2/c1-5-6-12-10-15(20-16(21)22-17(2,3)4)13-9-11(18)7-8-14(13)19-12/h7-10H,5-6H2,1-4H3,(H,19,20,21)
• InChIKey: VMAQLZQFIHWVET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-bromo-2-propylquinolin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-bromo-2-propylquinolin-4-yl)carbamate
• Synonyms: 4-TERT-BUTOXYCARBONYLAMINO-6-BROMO-2-PROPYLQUINOLINE

Database IDs

• CAS Number: 948290-88-8

CALCULATED PROPERTIES

• Acid pKa: 12.538247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.076955
• LogD (pH = 7.4): 5.086957
• Log P: 5.087089
• Molar Refractivity: 91.7137 cm^3
• Polarizability: 36.174393 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%