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[ CAS No. 338739-44-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 338739-44-9
Chemical Structure| 338739-44-9
Structure of 338739-44-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 338739-44-9 ]

CAS No. :338739-44-9 MDL No. :MFCD09909699
Formula : C9H6Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :RKICQFNPYTWKSN-UHFFFAOYSA-N
M.W : 213.06 Pubchem ID :21088272
Synonyms :

Calculated chemistry of [ 338739-44-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.52
TPSA : 25.78 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) : -5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 3.53
Log Po/w (WLOGP) : 3.25
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 3.64
Consensus Log Po/w : 3.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.95
Solubility : 0.0237 mg/ml ; 0.000111 mol/l
Class : Soluble
Log S (Ali) : -3.76
Solubility : 0.0374 mg/ml ; 0.000176 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.95
Solubility : 0.00237 mg/ml ; 0.0000111 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.58

Safety of [ 338739-44-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 338739-44-9 ]

* 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.

  • Downstream synthetic route of [ 338739-44-9 ]

[ 338739-44-9 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 934-32-7 ]
  • [ 338739-44-9 ]
  • [ 1060708-66-8 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In 1,2-dimethoxyethane; at 170.0℃; for 0.5h;Microwave irradiation; A mixture of <strong>[338739-44-9]4,6-dichloro-2-methylquinazoline</strong> (0.25 g; see Preparation 11 (viii) above), 2-amino-1 H-benzimidazoie (0.194 g) and lambda/,lambda/-di-isopropyl-lambda/-ethylamine (0.408 mL) in 1 ,2-dimethoxyethane (5 mL) was heated in a microwave oven at 1700C for 30 minutes. The resultant mixture was diluted with ethyl acetate and washed with water and saturated brine solution then dried (Na2SO4) and filtered. The filtrate was evaporated to dryness and the residue was purified by chromatography on silica, eluting with a mixture of dichloromethane, methanol, acetic acid and water (600:20:3:2 gradually increasing to 120:20:3:2) to give a major, yellow component
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