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[ CAS No. 1138036-54-0 ] {[proInfo.proName]}

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Chemical Structure| 1138036-54-0
Chemical Structure| 1138036-54-0
Structure of 1138036-54-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1138036-54-0 ]

CAS No. :1138036-54-0 MDL No. :MFCD18393091
Formula : C6H7Cl2FN2 Boiling Point : -
Linear Structure Formula :- InChI Key :YYQJPDKDXVQERR-UHFFFAOYSA-N
M.W : 197.04 Pubchem ID :55280947
Synonyms :

Calculated chemistry of [ 1138036-54-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.58
TPSA : 38.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.69
Log Po/w (WLOGP) : 2.8
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 1.42
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.159 mg/ml ; 0.000805 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.142 mg/ml ; 0.000722 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.209 mg/ml ; 0.00106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 1138036-54-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1138036-54-0 ]

* 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 [ 1138036-54-0 ]
  • Downstream synthetic route of [ 1138036-54-0 ]

[ 1138036-54-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 21397-08-0 ]
  • [ 1138036-54-0 ]
YieldReaction ConditionsOperation in experiment
64%
Stage #1: With hydrogenchloride; sodium nitrite In water at -20℃; for 1.5 h;
Stage #2: With tin(ll) chloride In water at -20 - 0℃; for 1 h;
Reference Example 189
(2-chloro-3-fluorophenyl)hydrazine hydrochloride
To a solution of sodium nitrite (3.1 g) in water (10 mL) was added dropwise a solution of 2-chloro-3-fluoroaniline (5.0 g) in concentrated hydrochloric acid (70 mL) at -20° C., and the mixture was stirred at the same temperature for 1.5 hr.
A solution of tin(II) chloride (13 g) in concentrated hydrochloric acid (20 mL) was added dropwise at -20° C., and the mixture was stirred at 0° C. for 1 hr.
The reaction mixture was filtered, and the obtained solid was washed with water and hexane, and dried under reduced pressure to give the title compound as a yellow powder (4.3 g, yield 64percent).
1H-NMR (DMSO-d6) δ: 6.91-7.02 (2H, m), 7.32-7.40 (1H, m), 8.35 (1H, brs), 10.23 (2H, brs), 1H: not detected.
Reference: [1] Patent: US2009/156642, 2009, A1, . Location in patent: Page/Page column 67
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