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[ CAS No. 60481-38-1 ] {[proInfo.proName]}

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Chemical Structure| 60481-38-1
Chemical Structure| 60481-38-1
Structure of 60481-38-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 60481-38-1 ]

CAS No. :60481-38-1 MDL No. :MFCD19053254
Formula : C6H7ClF2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :SDFAWGYUVRQFQZ-UHFFFAOYSA-N
M.W : 180.58 Pubchem ID :22597151
Synonyms :

Calculated chemistry of [ 60481-38-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.53
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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.16
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 2.56
Log Po/w (SILICOS-IT) : 1.2
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.397 mg/ml ; 0.0022 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.462 mg/ml ; 0.00256 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.62
Solubility : 0.428 mg/ml ; 0.00237 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 60481-38-1 ]

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 [ 60481-38-1 ]

* 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 [ 60481-38-1 ]
  • Downstream synthetic route of [ 60481-38-1 ]

[ 60481-38-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 4519-40-8 ]
  • [ 60481-38-1 ]
YieldReaction ConditionsOperation in experiment
73%
Stage #1: With hydrogenchloride; sodium nitrite In water at -20℃; for 1 h;
Stage #2: With tin(ll) chloride In water at -20 - 0℃; for 2 h;
Reference Example 184
(2,3-difluorophenyl)hydrazine hydrochloride
To a solution of sodium nitrite (27.8 g) in water (100 mL) was added dropwise a solution of 2,3-difluoroaniline (40 g) in concentrated hydrochloric acid (620 mL) at -20° C., and the mixture was stirred at the same temperature for 1 hr.
A solution of tin(II) chloride (117 g) in concentrated hydrochloric acid (200 mL) was added dropwise at -20° C., and the mixture was stirred at 0° C. for 2 hr.
The resulting solid was collected by filtration, washed with water and hexane, and dried concentrated under reduced pressure to give the title compound as a white solid (32.6 g, yield 73percent).
1H-NMR (DMSO-d6) δ: 6.96-7.19 (3H, m), 8.70 (1H, brs), 10.66 (3H, brs).
Reference: [1] Patent: US2009/156642, 2009, A1, . Location in patent: Page/Page column 66
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