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[ CAS No. 204378-37-0 ] {[proInfo.proName]}

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Chemical Structure| 204378-37-0
Chemical Structure| 204378-37-0
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Product Details of [ 204378-37-0 ]

CAS No. :204378-37-0 MDL No. :MFCD18257705
Formula : C8H8ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :CNYVZFKMCNDPOD-UHFFFAOYSA-N
M.W : 201.61 Pubchem ID :70029245
Synonyms :

Calculated chemistry of [ 204378-37-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.02
TPSA : 48.42 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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 1.53
Log Po/w (MLOGP) : 1.07
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.47
Solubility : 0.676 mg/ml ; 0.00335 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.492 mg/ml ; 0.00244 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.285 mg/ml ; 0.00141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 204378-37-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 204378-37-0 ]

* 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 [ 204378-37-0 ]
  • Downstream synthetic route of [ 204378-37-0 ]

[ 204378-37-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1443759-42-9 ]
  • [ 204378-37-0 ]
YieldReaction ConditionsOperation in experiment
49% With tert.-butylnitrite; copper dichloride In acetonitrile at 40 - 80℃; 35.3 : 4-Chloro-6-methoxy-pyridine-2-carboxylic acid methyl ester To a mixture of 1.25 mL (10.5 mmol) tert-butyl nitrite and 1.42 g (10.5 mmol) copper(II)chloride in 40 mL acetonitrile was added a solution of 1.20 g (6.59 mmol) 4-amino-6- methoxy-pyridine-2-carboxylic acid methyl ester in 10 mL acetonitrile dropwise at 40 °C. This mixture was stirred at 80 °C for 1 h, then poured into ice water, acidified with 4 M aqueous HCl and extracted with EtOAc. The combined organic phases were dried over sodium sulfate, filtered and concentrated in vacuo. The crude material was purified by flash chromatography (PE/EtOAc 3/1 -> 2/1) yield: 650 mg (49 percent) ESI-MS: m/z = 202 (M+H)+ Rt(HPLC): 1.12 min (method 5)
49% With tert.-butylnitrite; copper dichloride In acetonitrile at 40 - 80℃; for 1 h; 35.3: 4-Chloro-6-methoxy-pyridine-2-carboxylic acid methyl ester
To a mixture of 1.25 mL (10.5 mmol) tert-butyl nitrite and 1.42 g (10.5 mmol) copper(II)chloride in 40 mL acetonitrile was added a solution of 1.20 g (6.59 mmol) 4-amino-6-methoxy-pyridine-2-carboxylic acid methyl ester in 10 mL acetonitrile dropwise at 40° C.
This mixture was stirred at 80° C. for 1 h, then poured into ice water, acidified with 4 M aqueous HCl and extracted with EtOAc.
The combined organic phases were dried over sodium sulfate, filtered and concentrated in vacuo.
The crude material was purified by flash chromatography (PE/EtOAc=3/1→2/1).
yield: 650 mg (49percent)
ESI-MS: m/z=202 (M+H)+
Rt(HPLC): 1.12 min (method 5)
Reference: [1] Patent: WO2013/87805, 2013, A1, . Location in patent: Page/Page column 75
[2] Patent: US2013/158042, 2013, A1, . Location in patent: Paragraph 0477; 0478; 0479; 0480; 0481
  • 2
  • [ 1008304-85-5 ]
  • [ 204378-37-0 ]
Reference: [1] Patent: WO2013/87805, 2013, A1,
[2] Patent: US2013/158042, 2013, A1,
  • 3
  • [ 2587-02-2 ]
  • [ 204378-37-0 ]
Reference: [1] Patent: WO2013/87805, 2013, A1,
[2] Patent: US2013/158042, 2013, A1,
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