Home Cart 0 Sign in  
X

[ CAS No. 19178-25-7 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 19178-25-7
Chemical Structure| 19178-25-7
Chemical Structure| 19178-25-7
Structure of 19178-25-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 19178-25-7 ]

Related Doc. of [ 19178-25-7 ]

SDS
Alternatived Products of [ 19178-25-7 ]

Product Details of [ 19178-25-7 ]

CAS No. :19178-25-7 MDL No. :MFCD09999183
Formula : C7H5N3O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :147.13 g/mol Pubchem ID :135567106
Synonyms :

Calculated chemistry of of [ 19178-25-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.16
TPSA : 58.64 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) : -7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.8
Log Po/w (XLOGP3) : -0.36
Log Po/w (WLOGP) : 0.32
Log Po/w (MLOGP) : -0.06
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 0.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.2
Solubility : 9.32 mg/ml ; 0.0634 mol/l
Class : Very soluble
Log S (Ali) : -0.41
Solubility : 57.4 mg/ml ; 0.39 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.212 mg/ml ; 0.00144 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 19178-25-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 19178-25-7 ]

* 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 [ 19178-25-7 ]
  • Downstream synthetic route of [ 19178-25-7 ]

[ 19178-25-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 7579-20-6 ]
  • [ 19178-25-7 ]
Reference: [1] Patent: US5654307, 1997, A,
[2] Patent: US5034393, 1991, A,
[3] Patent: WO2013/12915, 2013, A1,
  • 2
  • [ 3473-63-0 ]
  • [ 7579-20-6 ]
  • [ 19178-25-7 ]
YieldReaction ConditionsOperation in experiment
35% at 160℃; for 0.5 h; Microwave irradiation A Biotage microwave vial was charged with 3-aminoisonicotinic acid (691 mg, 5.0 mmol), formamidine acetate (573 mg, 5.5 mmol), and ethanol (10 mL). The reaction mixture was heated in the microwave at 160 °C for 30 min, diluted with H20 (20 mL), and cooled to 0 °C. The suspension was filtered and the solids were washed with cold H20 (10 mL) to provide quinazoline A2 (259 mg, 35percent) as a white solid: LC-MS (>98percent) m/z = 148.0[M+H], Rt= 0.604.
Reference: [1] Journal of Medicinal Chemistry, 2016, vol. 59, # 4, p. 1370 - 1387
[2] Patent: WO2014/179237, 2014, A1, . Location in patent: Paragraph 00491
  • 3
  • [ 64188-97-2 ]
  • [ 122-51-0 ]
  • [ 19178-25-7 ]
Reference: [1] Patent: WO2013/12915, 2013, A1, . Location in patent: Paragraph 00677
  • 4
  • [ 19178-25-7 ]
  • [ 51752-67-1 ]
YieldReaction ConditionsOperation in experiment
99.4% at 90℃; for 1 h; A suspension of pyrido[3,4-d]pyrimidin-4-ol (33)(1.47 g, 10 mmol) in thionylchloride (30 ml) and dimethylformamide (50 μl, cat.) was heated to reflx (90° C.) for 1 hour.
The mixture was then cooled and concentrated in vacuo and then diluted with CH2Cl2 (50 ml) which caused a suspension to form.
The solid was removed by filtration, washed with cold CH2Cl2 (10 ml) to give the title compound (1.65 g, 99.4percent) in sufficiently pure form to be used without any further purification. m/z (LC-MS, ESP): 166 [M+H]+, R/T=2.82 mins.
Reference: [1] Patent: US2006/199804, 2006, A1, . Location in patent: Page/Page column 30
  • 5
  • [ 19178-25-7 ]
  • [ 51752-67-1 ]
Reference: [1] Agricultural and Biological Chemistry, 1986, vol. 50, # 2, p. 495 - 498
[2] Journal of Agricultural and Food Chemistry, 1995, vol. 43, # 4, p. 1034 - 1038
[3] Patent: WO2013/12915, 2013, A1, . Location in patent: Paragraph 00678
  • 6
  • [ 19178-25-7 ]
  • [ 51752-67-1 ]
Reference: [1] Monatshefte fuer Chemie, 1983, vol. 114, p. 615 - 624
Historical Records

Related Functional Groups of
[ 19178-25-7 ]

Amides

Chemical Structure| 171178-47-5

[ 171178-47-5 ]

6-Chloropyrido[3,4-d]pyrimidin-4(3H)-one

Similarity: 0.87

Chemical Structure| 17329-31-6

[ 17329-31-6 ]

6-Aminoquinazolin-4(3H)-one

Similarity: 0.86

Chemical Structure| 75844-40-5

[ 75844-40-5 ]

7-Methylquinazolin-4(3H)-one

Similarity: 0.85

Chemical Structure| 19181-54-5

[ 19181-54-5 ]

8-Methylquinazolin-4(3H)-one

Similarity: 0.82

Chemical Structure| 1260178-71-9

[ 1260178-71-9 ]

8-Methoxypyrido[3,4-d]pyrimidin-4(3H)-one

Similarity: 0.81

Related Parent Nucleus of
[ 19178-25-7 ]

Other Aromatic Heterocycles

Chemical Structure| 171178-47-5

[ 171178-47-5 ]

6-Chloropyrido[3,4-d]pyrimidin-4(3H)-one

Similarity: 0.87

Chemical Structure| 1260178-71-9

[ 1260178-71-9 ]

8-Methoxypyrido[3,4-d]pyrimidin-4(3H)-one

Similarity: 0.81

Chemical Structure| 109229-22-3

[ 109229-22-3 ]

6-Benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one

Similarity: 0.75

Chemical Structure| 155058-02-9

[ 155058-02-9 ]

7,8-Dihydro-1,6-naphthyridin-5(6H)-one

Similarity: 0.75

Chemical Structure| 62259-92-1

[ 62259-92-1 ]

7-Benzyl-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

Similarity: 0.75