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[ CAS No. 39891-09-3 ] {[proInfo.proName]}

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Chemical Structure| 39891-09-3
Chemical Structure| 39891-09-3
Structure of 39891-09-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 39891-09-3 ]

CAS No. :39891-09-3 MDL No. :MFCD04112495
Formula : C7H5ClN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BLGUCBUETMYJTB-UHFFFAOYSA-N
M.W : 152.58 Pubchem ID :1475128
Synonyms :

Calculated chemistry of [ 39891-09-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.77
TPSA : 36.68 ?2

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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 1.47
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 0.73
Log Po/w (SILICOS-IT) : 2.27
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.24 mg/ml ; 0.00813 mol/l
Class : Soluble
Log S (Ali) : -1.85
Solubility : 2.17 mg/ml ; 0.0142 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.117 mg/ml ; 0.000767 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 39891-09-3 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P261-P280-P301+P310-P305+P351+P338 UN#:2923
Hazard Statements:H301-H315-H318-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 39891-09-3 ]

* 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 [ 39891-09-3 ]

[ 39891-09-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 39891-09-3 ]
  • [ 197376-47-9 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; In ethanol; water; (6-Chloro-pyridin-3-yl)-acetic acid ethyl ester To a solution of EtOH (27 mL), concentrated H2SO4 (10 mL) was added dropwise and 2-chloropyridine-5-acetonitrile (2.00 g, 13.1 mmol) was added portionwise. The solution was stirred at 100C for three hours. The mixture was added dropwise to a solution of NaHCO3 (30.00 g) in H2O (100 mL) and it was extracted twice with DCM. The organic layer were collected, dried and evaporated to give the title compound (2.60 g, quant.) C9H10ClNO2 Mass (calculated) [199]; (found) [M+H]+ = 200.
  • 2
  • [ 39891-09-3 ]
  • [ 64-17-5 ]
  • [ 197376-47-9 ]
YieldReaction ConditionsOperation in experiment
100% With sulfuric acid; at 100℃; for 3h; To a solution of EtOH (27 mL), concentrated H2SO4 (10 mL) was added dropwise and 2-chloropyridine-5-acetonitrile (2.00 g, 13.1 mmol) was added portionwise. The solution was stirred at 100 C. for three hours. The mixture was added dropwise to a solution of NaHCO3 (30.00 g) in H2O (100 mL) and it was extracted twice with DCM. The organic layer were collected, dried and evaporated to give the title compound (2.60 g, quant.) (0395) C9H10ClNO2 Mass (calculated) [199]; (found) [M+H]+=200.
75% Step 2. Synthesis of (6-chloropyridin-3-yl) acetic acid ethyl ester. 10 g (65 5 mmol) (6-chloropyriotadiotan-3-yl)acetoniotatriotale were added to a mixture of 122 mL ethanol and 46 mL cone sulfuric acid and the mixture stirred under reflux for 5 h After cooling to ambient temperature, the reaction mixture was slowly added dropwise. while stirring, to a mixture of 161 g sodium bicarbonate and 450 mL water The aqueous phase was extracted with DCM (three times with 300 mL each time) The combined organic phases were dried over sodium sulfate, filtered and concentrated on a rotary evaporator The crude oil was purified by silica gei chromatography, eluted using a gradient of 2/98(v/v) EtOAc/hexanes to 9/91 (v/v) EtOAc/hexanes to afford 9 8 g (75%) of product as clear oil ESI-MS m/z 200 (MH)f
To a solution at-5 C of 44 mL of absolute ethanol in 155 mL of chloroform under nitrogen was added dropwise 45 mL of acetyl chloride. After 0.5 hours a solution of 8.46 g (55.4 MMOL) of Preparatory Compound E in 71 mL of chloroform was added dropwise keeping the temperature at 0 C or below. The mixture was then kept at 0 C for 4 hours and was then allowed to warm to room temperature overnight (about 22 C). Ethyl ether was added (350 mL) with cooling and the mixture was stirred for several minutes and was then filtered through a medium porosity sintered glass funnel always careful to keep a layer of ether over the white solid. After washing with an ample amount of ether, the solid/ether mixture was washed into a 1 L three-neck round-bottomed flask fitted with a mechanical stirrer and was then diluted with 400 mL of ether and was treated dropwise with 12.34 g (122 mmol, 2.2 equiv. ) of triethylamine in ether while cooling. The contents were stirred overnight under nitrogen. The mixture was filtered, the filtrate was dried over sodium sulfate and was concentrated to give 9.91 g (90%) of Preparatory Compound K, ethyl 2- (6-CHLORO-3-PYRIDINYL) ethanimidoate, as an oil.
22.0 g (144 mmol) of (6-chloropyridin-3-yl)acetonitrile are added to a mixture of 270 ml of ethanol and 101 ml conc. sulfuric acid, and the mixture is stirred under reflux for 24 h. With stirring, the reaction mixture is then slowly added dropwise to a mixture of 350 g of sodium bicarbonate and 1 liter of water. The aqueous phase is extracted with dichloromethane (five times 400 ml each). The combined organic phases are dried over sodium sulfate, filtered and freed from the solvent using a rotary evaporator. This gives 23.1 g (80% of theory) of the title compound, which is reacted without further purification.1H-NMR (400 MHz, DMSO-d6): delta=8.32 (d, 1H), 7.78 (dd, 1H), 7.49 (d, 1H), 4.10 (q, 2H), 3.77 (s, 2H), 1.19 (t, 3H).LC-MS (Method 3): Rt=1.91 min; MS (ESIpos): m/z=200 [M+H]+.
13 g With sulfuric acid; for 4h;Reflux; 15.2 g 2-chloropyridin-5-ylacetonitrile was added to a 250 ml four-mouthed flask. Add 150 ml ethanol. 10ml 98% concentrated sulfuric acid. Heat to reflux. Reflux reaction for 4 hours, reaction finishes, prolapsed ethanol, add 100 g water to stir, is neutral pH the sodium carbonate is used to regulate, filter, to obtain 2-chloro pyridine ethyl acetate 13 g.

  • 3
  • [ 21543-49-7 ]
  • [ 143-33-9 ]
  • [ 39891-09-3 ]
YieldReaction ConditionsOperation in experiment
Step 2: Preparation of (6-chloropyridin-3-yl) acetonitrile; To a-78 C solution of (6-chloropyridin-3-yl) methanol from Step 1 (7.5 g) and triethylamine (8.7 mL) in dichloromethane (250 mL) was slowly added methanesulphonyl chloride (4.5 mL). The reaction mixture was stirred at 0 C for 1 hour. Then poured into ice and HC1 (1N), adjusted pH at 4 with saturated aqueous disodium hydrogen phosphate and partitioned. The aqueous layer was extracted with dichloromethane (1 X 150 mL). The combined extracts were washed with brine, dried with magnesium sulfate and the solvent removed in vacuo. The residue was dissolved in DMF (100 mL) and sodium cyanide (2.8 g) was added. The reaction mixture was stirred at room temperature for 3 hours and poured into ice and water (100 mL). Extracted with ethyl acetate (2 X 100 mL). The combined extracts were washed with brine, dried with magnesium sulfate and the solvent removed in vacuo. The residue was purified by chromatography on Si02 using ethyl acetate and hexanes (1: 5 to 1: 2) to yield the title compound. 'H NMR (CD3COCD3) 8 8.45 (1H, s), 7.90 (1H, d), 7.50 (1H, d), 4.06 (2H, s).
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