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[ CAS No. 570-24-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 570-24-1
Chemical Structure| 570-24-1
Structure of 570-24-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 570-24-1 ]

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Product Details of [ 570-24-1 ]

CAS No. :570-24-1 MDL No. :MFCD00007744
Formula : C7H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FCMRHMPITHLLLA-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :11298
Synonyms :

Calculated chemistry of [ 570-24-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.63
TPSA : 71.84 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 1.99
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : -0.6
Consensus Log Po/w : 0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.642 mg/ml ; 0.00422 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.114 mg/ml ; 0.00075 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.79
Solubility : 2.47 mg/ml ; 0.0162 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 570-24-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P273-P260-P280-P391-P301+P310+P330-P403+P233 UN#:2660
Hazard Statements:H301+H311+H331-H315-H319-H373-H411 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 570-24-1 ]

* 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.

  • Downstream synthetic route of [ 570-24-1 ]

[ 570-24-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 570-24-1 ]
  • [ 6277-17-4 ]
  • 2
  • [ 570-24-1 ]
  • [ 61563-25-5 ]
  • 3
  • [ 570-24-1 ]
  • [ 6277-17-4 ]
  • [ 55153-02-1 ]
  • [ 155652-89-4 ]
  • 4
  • [ 570-24-1 ]
  • [ 945762-00-5 ]
  • 8
  • [ 570-24-1 ]
  • sodium hydrogensulfite [ No CAS ]
  • [ 6277-17-4 ]
YieldReaction ConditionsOperation in experiment
84% With potassium iodide; sulfuric acid; sodium nitrite; In ice-water; ethanol; dichloromethane; PREPARATION EXAMPLE 3 Synthesis of 2-Iodo-3-nitrotoluene (6) In a 500 ml three-necked flask was charged 110 g (0.72 mole) of 2-amino-3-nitrotoluene (5) as obtained in Preparation Example 2, and 260 ml of concentrated sulfuric acid was added thereto, followed by stirring at 0 C. To the solution was added 74.8 g (1.08 mole) of sodium nitrite over 45 minutes, and the solution was stirred at 0 C. for 4 hours, whereby the solution became a dark brown suspension. The reaction mixture was poured into 3 l of ice-water, and 1 l of an aqueous 53% potassium iodide was added thereto. After stirring at 80 C. for 10 hours, the reaction mixture was treated with 100 g of sodium hydrogensulfite. A supernatant was removed, and insoluble matters were extracted thrice with 500 ml of dichloromethane. An organic layer was neutralized and washed with a saturated sodium hydrogencarbonate aqueous solution, washed with distilled water, and then dried over anhydrous sodium sulfate. The solvent was removed by distillation under reduced pressure to obtain a yellowish brown crude crystal. Recrystallization of the crude crystal from 150 ml of 99% ethanol gave 2-iodo-3-nitrotoluene (6) as a pale yellow crystal having a melting point of 64.8 to 65.2 C. and an 84% yield (inclusive of secondary crystals recovered from the filtrate after recrystallization).
  • 9
  • [ 570-24-1 ]
  • [ 1150617-63-2 ]
  • 10
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  • [ 13708-12-8 ]
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