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[ CAS No. 1145881-54-4 ] {[proInfo.proName]}

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Chemical Structure| 1145881-54-4
Chemical Structure| 1145881-54-4
Structure of 1145881-54-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1145881-54-4 ]

CAS No. :1145881-54-4 MDL No. :MFCD28789221
Formula : C6H2F2INO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZYLPUHQHTBTCBM-UHFFFAOYSA-N
M.W : 284.99 Pubchem ID :58241682
Synonyms :

Calculated chemistry of [ 1145881-54-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.9
TPSA : 45.82 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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 3.32
Log Po/w (MLOGP) : 3.46
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.55
Solubility : 0.0805 mg/ml ; 0.000283 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.175 mg/ml ; 0.000615 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.149 mg/ml ; 0.000522 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.43

Safety of [ 1145881-54-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1145881-54-4 ]

* 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 [ 1145881-54-4 ]
  • Downstream synthetic route of [ 1145881-54-4 ]

[ 1145881-54-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1145881-54-4 ]
  • [ 1437316-91-0 ]
YieldReaction ConditionsOperation in experiment
91% With hydrogenchloride; tin(II) chloride dihdyrate In water at 50℃; for 1 h; To a solution of l,3-difluoro-2-iodo-4-nitrobenzene (1.14g, 4mmol) in con.HCl (4 mL) was added Satannous chloride dehydrate (2.71g, 12mmol) and the resulting reaction mixture was heated to 50°C for 1 hrs. The mixture was diluted with water, neutralized to pH=9 with aqueous NaOH (5percent) and extracted with CH2C12. The extract was washed with brine, dried over Na2S04, filtered and concentrated in vacuo to afford the desired product (0.93g, 91percent>).1H NMR (CDCI3): ? 6.70-6.93 (2H, m), 6.65 (2H, br).
91% With hydrogenchloride; tin(II) chloride dihdyrate In water at 50℃; for 1 h; To a mixture of 2,4-difluoro-3-iodonitrobenzene (1.14 g, 4 mmol) and tin dichloride dihydrate (2.71 g, 12 mmol) was slowly added dropwise concentrated hydrochloric acid (4 mL). Plus, heat to 50 ° C for 1 hour. Cooled, diluted with water reaction, 5percent sodium hydroxide aqueous solution adjusted to pH 9, extracted with dichloromethane. The resulting organic phase was washed with saturated brine, dried over anhydrous sodium sulfate and concentrated in vacuo to give 2,4-difluoro-3-iodoaniline (0.93 g, 91percent).
Reference: [1] Patent: WO2013/71865, 2013, A1, . Location in patent: Page/Page column 57
[2] Patent: CN103102349, 2017, B, . Location in patent: Paragraph 0501-0503
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