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CAS No. : | 1899-48-5 | MDL No. : | MFCD00236032 |
Formula : | C8H8N4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XELRMPRLCPFTBH-UHFFFAOYSA-N |
M.W : | 160.18 | Pubchem ID : | 65087 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 48.35 |
TPSA : | 77.82 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.57 cm/s |
Log Po/w (iLOGP) : | 1.14 |
Log Po/w (XLOGP3) : | 1.0 |
Log Po/w (WLOGP) : | 0.81 |
Log Po/w (MLOGP) : | 0.89 |
Log Po/w (SILICOS-IT) : | 0.49 |
Consensus Log Po/w : | 0.87 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.08 |
Solubility : | 1.33 mg/ml ; 0.00832 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.22 |
Solubility : | 0.958 mg/ml ; 0.00598 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.6 |
Solubility : | 0.403 mg/ml ; 0.00252 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.71 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
21% | With hydrogenchloride In water for 2 h; Reflux | A mixture of 10.0 g (84.6 mmol) 2-aminobenzonitrile 39 and 7.12 g (84.6 mmol) cyanoguanidine 40 in 42 ml of 2N aqueous HCl were heated to reflux for 2 h. Subsequently, 320 ml of dest. water and 53 ml of 2 N aqueous NaOH were added to the yellow solution. To remove unreacted starting material the reaction mixture was treated with charcoal and filtered through a short column filled with Celite. After cooling to 4 °C the product precipitates in form of colorless needles which were filtered off and recrystallized from water to yield 2.90 g (21 percent) of 2,4-diaminoquinazoline 19. Mp.: 154-155 °C (lit.: 255 - 257 °C [12]). 1H-NMR(250 MHz, DMSO-d6): / ppm = 7.94 (dd,J =8.2 Hz,J =1.1 Hz, 1H, Ar-H); 7.47 (ddd,J =8.3 Hz,J =6.8 Hz,J =1.2 Hz, 1H, Ar-H); 7.25 (br, 2H, NH2); 7.18 (dd,J =8.4 Hz,J =0.8 Hz, 1H, Ar-H), 6.99 (ddd,J =8.3 Hz,J =6.8 Hz,J =1.2 Hz, 1H, Ar-H); 5.98 (s, 2H, NH2).13C-NMR(75.4 MHz, DMSO-d6): / ppm = 162.4, 160.7, 152.4, 132.3, 124.1, 123.5, 119.7, 110.3. IR: ν = 3505 (s), 3389 (s), 3172 (s), 3083 (m), 2827 (w), 2744 (w), 2669 (w), 2272 (w), 1952 (w), 1690 (s), 1658 (s), 1633 (s), 1574 (s), 1512(s), 1482 (s), 1418 (s), 1380 (s), 1341 (m), 1286 (s), 1253 (w), 1184 (w), 1157 (m), 1131 (w), 1080 (m), 1029 (m), 993 (m), 940 (w), 928(w), 889 (m), 856 (m), 798 (m), 753 (s), 678 (m), 590 (m). Anal.calcd. for C8H8N4(160.18): C 59.99; H 5.03; N 34.98; found: C 59.94; H 5.08; N 35.13. |