6,8-dibromo-3-cyclohexyl-3-methyl-1,2,3,4-tetrahydroquinazolin-3-ium trifluoroacetate

• ChemBase ID: 165208
• Molecular Formular: C17H21Br2F3N2O2
• Molecular Mass: 502.1640496
• Monoisotopic Mass: 499.99218658
• SMILES: c1(cc(c2c(c1)C[N+](CN2)(C1CCCCC1)C)Br)Br.C(F)(F)(F)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(F)(F)F.Brc1cc(Br)c2c(c1)C[N+](CN2)(C)C1CCCCC1
• InChI: InChI=1S/C15H21Br2N2.C2HF3O2/c1-19(13-5-3-2-4-6-13)9-11-7-12(16)8-14(17)15(11)18-10-19;3-2(4,5)1(6)7/h7-8,13,18H,2-6,9-10H2,1H3;(H,6,7)/q+1;/p-1
• InChIKey: INEAPOLGWBWDQC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dibromo-3-cyclohexyl-3-methyl-1,2,3,4-tetrahydroquinazolin-3-ium trifluoroacetate
• IUPAC Traditional name: 6,8-dibromo-3-cyclohexyl-3-methyl-2,4-dihydro-1H-quinazolin-3-ium trifluoroacetate
• Synonyms: (3RS)-6,8-Dibromo-3-cyclohexyl-3-methyl-1,2,3,4-tetrahydroquinazolin-3-ium; 3-Cyclohexyl-6,8-dibromo-3-methyl-1,2,3,4-tetrahydroquinazolinium Trifluoroacetic Acid Salt

Database IDs

• PubChem SID: 162259341
• PubChem CID: 71315080

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.5004352
• Log P: 0.5004359
• Molar Refractivity: 99.8084 cm^3
• Polarizability: 33.631298 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• Acid pKa: 12.726414
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5003794

DETAILS

Toronto Research Chemicals - C988030

3-Cyclohexyl-6,8-dibromo-3-methyl-1,2,3,4-tetrahydroquinazolinium Trifluoroacetic Acid Salt is an impurity of Bromhexine hydrochloride (B678600). Bromhexine hydrochloride impurity E.