Home Cart 0 Sign in  
X

[ CAS No. 1899-48-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1899-48-5
Chemical Structure| 1899-48-5
Chemical Structure| 1899-48-5
Structure of 1899-48-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1899-48-5 ]

Related Doc. of [ 1899-48-5 ]

Alternatived Products of [ 1899-48-5 ]

Product Details of [ 1899-48-5 ]

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 :

Calculated chemistry of [ 1899-48-5 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 1899-48-5 ]

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:

Application In Synthesis of [ 1899-48-5 ]

* 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.

  • Upstream synthesis route of [ 1899-48-5 ]
  • Downstream synthetic route of [ 1899-48-5 ]

[ 1899-48-5 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 127099-85-8 ]
  • [ 1885-29-6 ]
  • [ 1899-48-5 ]
YieldReaction ConditionsOperation 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.
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 24, p. 5576 - 5580
  • 2
  • [ 394-47-8 ]
  • [ 113-00-8 ]
  • [ 1899-48-5 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 39, p. 31226 - 31230
  • 3
  • [ 607-68-1 ]
  • [ 1899-48-5 ]
Reference: [1] Journal of the American Chemical Society, 1935, vol. 57, p. 1068
[2] Journal fuer Praktische Chemie (Leipzig), 1893, vol. <2> 47, p. 303
  • 4
  • [ 2042-37-7 ]
  • [ 50-01-1 ]
  • [ 1899-48-5 ]
Reference: [1] Synlett, 2010, # 1, p. 101 - 106
  • 5
  • [ 593-85-1 ]
  • [ 394-47-8 ]
  • [ 1899-48-5 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2016, vol. 7, # 5, p. 502 - 507
  • 6
  • [ 593-85-1 ]
  • [ 1885-29-6 ]
  • [ 1899-48-5 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2016, vol. 7, # 5, p. 502 - 507
  • 7
  • [ 394-47-8 ]
  • [ 124-46-9 ]
  • [ 1899-48-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 7, p. 3135 - 3143
[2] Journal of Heterocyclic Chemistry, 1988, vol. 25, p. 1173 - 1177
  • 8
  • [ 873-32-5 ]
  • [ 113-00-8 ]
  • [ 1899-48-5 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 39, p. 31226 - 31230
  • 9
  • [ 127099-85-8 ]
  • [ 1885-29-6 ]
  • [ 1899-48-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 1, p. 434 - 444
[2] DRP/DRBP Org.Chem.,
  • 10
  • [ 253-82-7 ]
  • [ 121-69-7 ]
  • [ 1899-48-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1972, vol. 9, p. 1449
[2] Patent: DE958197, 1957, ,
  • 11
  • [ 48141-61-3 ]
  • [ 1899-48-5 ]
Reference: [1] Chemische Berichte, 1956, vol. 89, p. 224,234
  • 12
  • [ 1361234-36-7 ]
  • [ 1899-48-5 ]
Reference: [1] Journal of Organic Chemistry, 2012, vol. 77, # 6, p. 2649 - 2658
  • 13
  • [ 20357-25-9 ]
  • [ 1899-48-5 ]
Reference: [1] Journal of Organic Chemistry, 2012, vol. 77, # 6, p. 2649 - 2658
  • 14
  • [ 420-04-2 ]
  • [ 1885-29-6 ]
  • [ 1899-48-5 ]
Reference: [1] DRP/DRBP Org.Chem.,
  • 15
  • [ 607-68-1 ]
  • [ 7664-41-7 ]
  • [ 1899-48-5 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1893, vol. <2> 47, p. 303
  • 16
  • [ 48141-61-3 ]
  • [ 64-17-5 ]
  • [ 7664-41-7 ]
  • [ 1899-48-5 ]
Reference: [1] Chemische Berichte, 1956, vol. 89, p. 224,234
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1899-48-5 ]

Amines

Chemical Structure| 1687-51-0

[ 1687-51-0 ]

2-Aminoquinazoline

Similarity: 0.89

Chemical Structure| 15018-66-3

[ 15018-66-3 ]

Quinazolin-4-ylamine

Similarity: 0.89

Chemical Structure| 101421-73-2

[ 101421-73-2 ]

Quinazolin-7-amine

Similarity: 0.78

Chemical Structure| 181871-83-0

[ 181871-83-0 ]

5-Bromoquinazolin-2-amine

Similarity: 0.77

Chemical Structure| 1190320-08-1

[ 1190320-08-1 ]

6-Fluoroquinazolin-4-amine

Similarity: 0.76

Related Parent Nucleus of
[ 1899-48-5 ]

Quinazolines

Chemical Structure| 1687-51-0

[ 1687-51-0 ]

2-Aminoquinazoline

Similarity: 0.89

Chemical Structure| 15018-66-3

[ 15018-66-3 ]

Quinazolin-4-ylamine

Similarity: 0.89

Chemical Structure| 101421-73-2

[ 101421-73-2 ]

Quinazolin-7-amine

Similarity: 0.78

Chemical Structure| 181871-83-0

[ 181871-83-0 ]

5-Bromoquinazolin-2-amine

Similarity: 0.77

Chemical Structure| 1190320-08-1

[ 1190320-08-1 ]

6-Fluoroquinazolin-4-amine

Similarity: 0.76