Name: PD 153035 HYDROCHLORIDE
SKU: 153436-54-5

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Basic Information

Molecular Structure:
CAS No.:	153436-54-5
Name:	PD 153035 HYDROCHLORIDE
Article Data:	12

Formula:	C₁₆H₁₅BrClN₃O₂
Molecular Weight:	360.21
Synonyms:	N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride (1:1);AG 1517;NSC 669364;PD 153035;WHI-P 79;
Density:	1.499g/cm³
Melting Point:	189-190 °C
Boiling Point:	472.1 °C at 760 mmHg
Flash Point:	239.3 °C
PSA:	56.27000
LogP:	5.02810

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Specification

This product is an organic compound with the formula C₁₆H₁₅BrClN₃O₂. The systematic name of this chemical is N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride (1:1). With the CAS registry number 153436-54-5, it is also named as 4-Quinazolinamine, N-(3-bromophenyl)-6,7-dimethoxy-, hydrochloride (1:1). It is yellowish solid which is soluble to 10 mM in DMSO. Additionally, this chemical should be stored at room temperature.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.4; (4)ACD/LogD (pH 7.4): 2.58; (5)ACD/BCF (pH 5.5): 35.36; (6)ACD/BCF (pH 7.4): 53.63; (7)ACD/KOC (pH 5.5): 396.15; (8)ACD/KOC (pH 7.4): 600.8; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)Flash Point: 239.3 °C; (12)Enthalpy of Vaporization: 73.5 kJ/mol; (13)Boiling Point: 472.1 °C at 760 mmHg; (14)Vapour Pressure: 4.38E-09 mmHg at 25°C.

Preparation: It can be obtained by 3-bromo-aniline and 4-chloro-6,7-dimethoxy-quinazoline. This reaction needs reagent aq. satd. Na2CO3 and solvent ethanol by heating. The reaction time is 0.5 hours.

Uses of N-(3-Bromophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride (1:1): It is an extremely potent inhibitor of epidermal growth factor (EGF) receptor tyrosine kinase, with an IC 50 of 25 pM. And it can inhibit other purified tyrosine kinases only at micromolar or higher concentrations.

People can use the following data to convert to the molecule structure.
1. SMILES:Cl.Brc1cccc(c1)Nc3ncnc2c3cc(OC)c(OC)c2
2. InChI:InChI=1/C16H14BrN3O2.ClH/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11;/h3-9H,1-2H3,(H,18,19,20);1H