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Chemistry
Heterocyclic Building Blocks
Pyridines
2,6-dichloronicotinonitrile
2,6-Dichloro-4-methylnicotinonitrile
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Pyridines
Chlorides Nitriles
2,6-dichloronicotinonitrile
methylnicotinonitrile

[ CAS No. 875-35-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 875-35-4
Chemical Structure| 875-35-4
Structure of 875-35-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 875-35-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 875-35-4 ]

SDS Specification
Alternatived Products of [ 875-35-4 ]
Product Citations

Product Details of [ 875-35-4 ]

CAS No. :875-35-4 MDL No. :MFCD00052633
Formula : C7H4Cl2N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :LSPMHHJCDSFAAY-UHFFFAOYSA-N
M.W : 187.03 Pubchem ID :70131
Synonyms :

Calculated chemistry of [ 875-35-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.94
TPSA : 36.68 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) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 2.86
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.117 mg/ml ; 0.000624 mol/l
Class : Soluble
Log S (Ali) : -3.29
Solubility : 0.0961 mg/ml ; 0.000514 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.73
Solubility : 0.0347 mg/ml ; 0.000185 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 875-35-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P272-P280-P301+P310+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338+P310-P333+P313-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H312+H332-H315-H317-H318-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 875-35-4 ]

* 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.

  • Downstream synthetic route of [ 875-35-4 ]

[ 875-35-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 5397-31-9 ]
  • [ 875-35-4 ]
  • [ 861395-95-1 ]
YieldReaction ConditionsOperation in experiment
93.2% In water; at 120℃; for 4h; While 93.5 g (0.50 moles) of <strong>[5397-31-9]3-(2-ethylhexyloxy)propylamine</strong> were agitated under cooling with water, 18.7 g (0.10 moles) of a compound (A) were added gradually. Thereafter, agitation was conducted for further 4 hours at 120C. After the obtained reaction liquid was cooled to the room temperature, 300 ml of ethyl acetate and 300 ml of water were added, then the liquid layers were separated and an ethyl acetate layer was washed twice with 200 ml of a saturated aqueous solution of sodium chloride. Subsequently ethyl acetate was distilled off under a reduced pressure and an obtained viscous liquid was purified with silica gel column chromatography to obtain 45.5 g of a compound (B) as colorless viscous liquid (yield 93.2%).
Reference： [1]Patent: EP1564259,2005,A1 .Location in patent: Page/Page column 31; 78

Tags: 875-35-4 synthesis path| 875-35-4 SDS| 875-35-4 COA| 875-35-4 purity| 875-35-4 application| 875-35-4 NMR| 875-35-4 COA| 875-35-4 structure

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Isomers
Categories
Chemistry
Heterocyclic Building Blocks
Pyridines
2,6-dichloronicotinonitrile
Chemistry
Organic Building Blocks
Chlorides
2,6-dichloronicotinonitrile
Chemistry
Organic Building Blocks
Nitriles
methylnicotinonitrile

Technical Information

• Alkyl Halide Occurrence • Blaise Reaction • Catalytic Hydrogenation • Complex Metal Hydride Reductions • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Hydride Reductions • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Preparation of Aldehydes and Ketones • Preparation of Amines • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Ritter Reaction • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Thorpe-Ziegler Reaction
Historical Records

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[ 875-35-4 ]

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