benzyl 2-(2-amino-5,6-dichloro-3,4-dihydroquinazolin-3-yl)acetate hydrobromide

• ChemBase ID: 160003
• Molecular Formular: C17H16BrCl2N3O2
• Molecular Mass: 445.13784
• Monoisotopic Mass: 442.98029413
• SMILES: c1c(c(c2c(c1)N=C(N(C2)CC(=O)OCc1ccccc1)N)Cl)Cl.Br
• Canonical SMILES: O=C(CN1Cc2c(N=C1N)ccc(c2Cl)Cl)OCc1ccccc1.Br
• InChI: InChI=1S/C17H15Cl2N3O2.BrH/c18-13-6-7-14-12(16(13)19)8-22(17(20)21-14)9-15(23)24-10-11-4-2-1-3-5-11;/h1-7H,8-10H2,(H2,20,21);1H
• InChIKey: XPRYDDIOBQJWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(2-amino-5,6-dichloro-3,4-dihydroquinazolin-3-yl)acetate hydrobromide
• IUPAC Traditional name: benzyl 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetate hydrobromide
• Synonyms: 2-Amino-5,6-dichloro-3(4H)-quinazoline Acetic Acid Benzyl Ester Hydrobromide

Database IDs

• PubChem SID: 162254138
• PubChem CID: 71313196

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8815024
• LogD (pH = 7.4): 2.1490498
• Log P: 3.292844
• Molar Refractivity: 95.8322 cm^3
• Polarizability: 35.953854 Å^3
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A604760

Anagrelide Impurity B derivative. Quinazolines derivative, attractive targets due to their many biological activities ranging from anticonvulsant and antibacterial to antidiabetic.

REFERENCES

• Molamas, M.S., et al.: J. Med. Chem., 34, 1492 (1991)
• Brogden, R.N., et al.: Drugs, 47, 809 (1991)
• Brase, S., et al.: Bioorg. Med. Chem. Lett., 10, 2415 (2002)