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[ CAS No. 19808-35-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 19808-35-6
Chemical Structure| 19808-35-6
Chemical Structure| 19808-35-6
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Product Details of [ 19808-35-6 ]

CAS No. :19808-35-6 MDL No. :MFCD02676502
Formula : C8H6ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :KMYOLSIBCDCWQQ-UHFFFAOYSA-N
M.W :179.61 Pubchem ID :320247
Synonyms :

Calculated chemistry of [ 19808-35-6 ]

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 : 1.0
Molar Refractivity : 48.95
TPSA : 51.8 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.91
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.303 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.43 mg/ml ; 0.00239 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.58
Solubility : 0.0468 mg/ml ; 0.000261 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 19808-35-6 ]

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 [ 19808-35-6 ]

* 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 [ 19808-35-6 ]
  • Downstream synthetic route of [ 19808-35-6 ]

[ 19808-35-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 5922-60-1 ]
  • [ 77287-34-4 ]
  • [ 19808-35-6 ]
YieldReaction ConditionsOperation in experiment
95%
Stage #1: at 180℃; for 6 h;
Example 4 - synthesis of 4-amino-6-chloro-quinazolineA solution of 2-amino-5-chlorobenzonitrile (1.07 g, 7.0 mmol) in formamide (20 ml) was heated at 180 0C for 6 hours. After cooling to room temperature, water (30 ml) was added to the reaction mixture. The precipitate was collected by filtration, washed with water and dried over P2O5, yielding the title compound as a grey solid (1.2 g, yield: 95 percent) which was characterized by its mass spectrum as follows: MS (m/z): 180 ([M+H]+, 100).
95% at 180℃; for 6 h; Example 4 - synthesis of 4-amino-6-chloro-quinazoline; A solution of 2-amino-5-chlorobenzonitrile (1.07 g, 7.0 mmol) in formamide (20 ml) was heated at 180 0C for 6 hours. After cooling to room temperature, water (30 ml) was added to the reaction mixture. The precipitate was collected by filtration, washed with water and dried over P2O5, yielding the title compound as a grey solid (1.2 g, yield: 95 percent) which was characterized by its mass spectrum as follows: MS (m/z): 180 ([M+H]+, 100).
Reference: [1] Patent: WO2008/9077, 2008, A2, . Location in patent: Page/Page column 61
[2] Patent: WO2008/9078, 2008, A2, . Location in patent: Page/Page column 60
  • 2
  • [ 5922-60-1 ]
  • [ 3473-63-0 ]
  • [ 19808-35-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2011, vol. 48, # 6, p. 1407 - 1413
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