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[ CAS No. 88912-24-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 88912-24-7
Chemical Structure| 88912-24-7
Chemical Structure| 88912-24-7
Structure of 88912-24-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 88912-24-7 ]

CAS No. :88912-24-7 MDL No. :MFCD13185546
Formula : C6H3Cl2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QOJNAEPFSUYAFL-UHFFFAOYSA-N
M.W : 192.00 Pubchem ID :13278016
Synonyms :

Calculated chemistry of [ 88912-24-7 ]      Expand+

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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 0.09
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.73 mg/ml ; 0.0038 mol/l
Class : Soluble
Log S (Ali) : -2.34
Solubility : 0.881 mg/ml ; 0.00459 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 : 1.65

Safety of [ 88912-24-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 88912-24-7 ]

* 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 [ 88912-24-7 ]
  • Downstream synthetic route of [ 88912-24-7 ]

[ 88912-24-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1415898-80-4 ]
  • [ 88912-24-7 ]
YieldReaction ConditionsOperation in experiment
75% at 0 - 95℃; for 1 h; The colorless oil, 5-chloro-1-oxy-pyridine-2-carboxylic acid (1.2 g, 7 mmol) was added into POCl3 (10 g) at 0° C. and the mixture was heated to 95° C. for 1 h. The reaction mixture was evaporated to dryness. The residue was dissolved in 15 mL water and extracted with ethyl acetate (2.x.15 mL), the combined organic layer was washed with water (2.x.30 mL) and brine (30 mL), then evaporated to dryness to obtain the title compound (1 g, 75percent) as a yellow solid, MS (EI): m/e=191.9 [M+H]+.
75% at 0 - 95℃; for 1 h; A mixture of 5-chloro-pyridine-2-carboxylic acid (CAN 86873-60-1, 9.8 g, 62 mmol) and m-CPBA (CAN 937-14-4, 21.5 g, 0.124 mol) in methylene chloride (100 mL) was heated to reflux for 48 h. The reaction mixture was quenched with saturated sodium sulfite solution (70 mL), filtered and extracted with methylene chloride (50 mL). The organic layer was washed with water (2 x 100ml) and brine (100 mL) and evaporated to dryness. The residue was purified by column chromatography (silica gel, 80 g, eluting with 15percent ethyl acetate in petroleum ether) to obtain a colorless oil (3.3 g, 30percent). The colorless oil, 5- chloro-l-oxy-pyridine-2-carboxylic acid (1.2 g, 7 mmol) was added into POCI3 (10 g) at 0°C and the mixture was heated to 95 °C for 1 h. The reaction mixture was evaporated to dryness. The residue was dissolved in 15 mL water and extracted with ethyl acetate (2 x 15 mL), the combined organic layer was washed with water (2 x 30 mL) and brine (30 mL), then evaporated to dryness to obtain the title compound (1 g, 75percent>) as a yellow solid, MS (EI): m/e = 191.9 [M+H]+.
Reference: [1] Patent: US2012/316147, 2012, A1, . Location in patent: Page/Page column 66
[2] Patent: WO2012/168350, 2012, A1, . Location in patent: Page/Page column 140
  • 2
  • [ 51492-01-4 ]
  • [ 88912-24-7 ]
Reference: [1] Organic Process Research and Development, 2014, vol. 18, # 8, p. 1045 - 1054
  • 3
  • [ 86873-60-1 ]
  • [ 88912-24-7 ]
Reference: [1] Patent: US2012/316147, 2012, A1,
[2] Patent: WO2012/168350, 2012, A1,
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