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52128-35-5

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Basic Information
CAS No.: 52128-35-5
Name: Trimetrexate
Article Data: 2
Molecular Structure:
Molecular Structure of 52128-35-5 (Trimetrexate)
Formula: C19H23N5O3
Molecular Weight: 369.423
Synonyms: 2,4-Diamino-5-methyl-6-[(3',4',5'-trimethoxyanilino)methyl]quinazoline;CI 898;JB 11;NSC 249008;NSC 352122;TMQ;Trimetrexate;
Density: 1.305g/cm3
Melting Point: 215-217 °C
Boiling Point: 647 °C at 760 mmHg
Flash Point: 345.1 °C
PSA: 117.54000
LogP: 3.97590
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Specification

The 2,4-Quinazolinediamine,5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]-, with CAS registry number 52128-35-5, has the systematic name of 5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazoline-2,4-diamine. Besides this, it is also called Trimetrexate. And the chemical formula of this chemical is C19H23N5O3.

Physical properties of 2,4-Quinazolinediamine,5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]-: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.18; (4)ACD/LogD (pH 7.4): -0.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 4.21; (9)#H bond acceptors: 8; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 63.19 Å2; (13)Index of Refraction: 1.686; (14)Molar Refractivity: 107.7 cm3; (15)Molar Volume: 282.9 cm3; (16)Polarizability: 42.69×10-24cm3; (17)Surface Tension: 60.6 dyne/cm; (18)Density: 1.305 g/cm3; (19)Flash Point: 345.1 °C; (20)Enthalpy of Vaporization: 95.41 kJ/mol; (21)Boiling Point: 647 °C at 760 mmHg; (22)Vapour Pressure: 1.26E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: n3c1c(c(c(cc1)CNc2cc(OC)c(OC)c(OC)c2)C)c(nc3N)N
(2)InChI: InChI=1/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
(3)InChIKey: NOYPYLRCIDNJJB-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
(5)Std. InChIKey: NOYPYLRCIDNJJB-UHFFFAOYSA-N