5,6-dichloro-3,4-dihydroquinazolin-2-amine hydrobromide

• ChemBase ID: 160000
• Molecular Formular: C8H8BrCl2N3
• Molecular Mass: 296.97922
• Monoisotopic Mass: 294.92786463
• SMILES: Br.c1c(c(c2c(c1)N=C(NC2)N)Cl)Cl
• Canonical SMILES: NC1=Nc2c(CN1)c(Cl)c(cc2)Cl.Br
• InChI: InChI=1S/C8H7Cl2N3.BrH/c9-5-1-2-6-4(7(5)10)3-12-8(11)13-6;/h1-2H,3H2,(H3,11,12,13);1H
• InChIKey: SZFQKLLDGWIZJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-3,4-dihydroquinazolin-2-amine hydrobromide
• IUPAC Traditional name: 5,6-dichloro-3,4-dihydroquinazolin-2-amine hydrobromide
• Synonyms: 5,6-Dichloro-1,4-dihydro-2-quinazolinamine Hydrobromide; RL 603 Hydrobromide; 2-Amino-5,6-dichloro-3,4-dihydroquinazoline Hydrobromide

Database IDs

• CAS Number: 327602-34-6
• PubChem SID: 162254135
• PubChem CID: 9904280

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2667862
• LogD (pH = 7.4): 0.30584827
• Log P: 1.6825174
• Molar Refractivity: 55.0712 cm^3
• Polarizability: 20.097733 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A604730

Anagrelide (A637300) metabolite, the major metabolite in hematopoietic cell cultures.

REFERENCES

• Gaddum, J., et al.: Br. J. Pharmacol., 12, 323 (1957)
• Shen, Y., et al.: J. Biol. Chem., 268, 18200 (1957)
• Oliver, K., et al.: Brain Res. 867, 131 (1957)