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[ CAS No. 88912-25-8 ] {[proInfo.proName]}

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Chemical Structure| 88912-25-8
Chemical Structure| 88912-25-8
Structure of 88912-25-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 88912-25-8 ]

CAS No. :88912-25-8 MDL No. :MFCD09910267
Formula : C6H3Cl2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :AYYUSDKNXRPJBH-UHFFFAOYSA-N
M.W : 192.00 Pubchem ID :12087453
Synonyms :

Calculated chemistry of [ 88912-25-8 ]

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 : 1.0
Molar Refractivity : 41.22
TPSA : 50.19 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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 0.09
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.54

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.293 mg/ml ; 0.00152 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.196 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.63
Solubility : 0.446 mg/ml ; 0.00232 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 88912-25-8 ]

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 [ 88912-25-8 ]

* 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 [ 88912-25-8 ]
  • Downstream synthetic route of [ 88912-25-8 ]

[ 88912-25-8 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 98-98-6 ]
  • [ 7719-09-7 ]
  • [ 5470-22-4 ]
  • [ 88912-25-8 ]
  • [ 496849-77-5 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
  • 2
  • [ 98273-19-9 ]
  • [ 88912-25-8 ]
YieldReaction ConditionsOperation in experiment
98.7% With sodium hydroxide In ethanol; water (3)
Synthesis of 4,6-Dichloropicolinic Acid [Compound (II-17)]
4,6-Dichloropicolinic acid methyl ester (0.5 g, 2.43 mmol) was stirred in a mixture of sodium hydroxide (0.11 g, 2.43*1.1 mmol), 1.1 ml of water and 11 ml of ethanol at 60° C. for 1 hour.
Ethanol in the reaction solution was distilled off and the residue was washed with dichloromethane.
The aqueous layer was acidified with diluted hydrochloric acid.
After being extracted with ethyl acetate, the product was washed with saturated saline solution and dried with sodium sulfate.
White solid, yield: 0.46 g, percent yield: 98.7percent, m.p.: 114-116° C. IR KBr cm-1: 3562, 1692, 1557, 1395, 1287, 819.
67% With lithium hydroxide monohydrate; water In methanol at 0 - 20℃; for 16 h; Lithium hydroxide monohydrate (1.46 g, 34.9 mmol) was added to a solution of methyl 4,6-dichloropicolinate (4.8 g, 23.3 mmol) in methanol: water (100 mL, 1 :0.1 v/v) at 0°C. The reaction mixture was warmed to room temperature and stirred for 16h. The reaction mixture was concentrated under reduced pressure to get crude product which was diluted with water. The crude was acidified by 2N hydrochloric acid at 0°C to get white precipitate. The precipitate was filtered and dried under vacuum to get 3.0 g of 4,6-dichloropicolinic acid. Yield: 67percent. (0661) ES-MS [M+H]+: 190.02; Rt = 1.55 min (Method B).
Reference: [1] Patent: US6610853, 2003, B1,
[2] Patent: WO2018/122775, 2018, A1, . Location in patent: Page/Page column 98-99
  • 3
  • [ 98138-06-8 ]
  • [ 88912-25-8 ]
Reference: [1] Journal of Organic Chemistry, 1958, vol. 23, p. 1030
  • 4
  • [ 99-32-1 ]
  • [ 88912-25-8 ]
Reference: [1] Journal of Organic Chemistry, 1958, vol. 23, p. 1030
  • 5
  • [ 41600-42-4 ]
  • [ 88912-25-8 ]
Reference: [1] Journal of Organic Chemistry, 1958, vol. 23, p. 1030
  • 6
  • [ 6317-46-0 ]
  • [ 88912-25-8 ]
Reference: [1] Journal of Organic Chemistry, 1958, vol. 23, p. 1030
  • 7
  • [ 42779-56-6 ]
  • [ 88912-25-8 ]
Reference: [1] Journal of the Chemical Society, 1895, vol. 67, p. 408
  • 8
  • [ 636-80-6 ]
  • [ 88912-25-8 ]
  • [ 496849-77-5 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
[2] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 134, p. 177,180
  • 9
  • [ 3749-51-7 ]
  • [ 88912-25-8 ]
Reference: [1] Journal of the Chemical Society, 1895, vol. 67, p. 408
  • 10
  • [ 98-98-6 ]
  • [ 7719-09-7 ]
  • [ 5470-22-4 ]
  • [ 88912-25-8 ]
  • [ 496849-77-5 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
  • 11
  • [ 67-56-1 ]
  • [ 88912-25-8 ]
  • [ 98273-19-9 ]
Reference: [1] Patent: WO2017/7700, 2017, A1, . Location in patent: Page/Page column 134
[2] Patent: WO2017/189386, 2017, A1, . Location in patent: Page/Page column 32
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