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[ CAS No. 40707-01-5 ] {[proInfo.proName]}

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Chemical Structure| 40707-01-5
Chemical Structure| 40707-01-5
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Product Details of [ 40707-01-5 ]

CAS No. :40707-01-5 MDL No. :MFCD00047630
Formula : C9H6ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :BTNWNXWHFWYONH-UHFFFAOYSA-N
M.W : 211.60 Pubchem ID :586755
Synonyms :

Calculated chemistry of [ 40707-01-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.02
TPSA : 52.21 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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.311 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.601 mg/ml ; 0.00284 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0987 mg/ml ; 0.000467 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.65

Safety of [ 40707-01-5 ]

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 [ 40707-01-5 ]

* 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 [ 40707-01-5 ]
  • Downstream synthetic route of [ 40707-01-5 ]

[ 40707-01-5 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 20829-96-3 ]
  • [ 74-88-4 ]
  • [ 40707-01-5 ]
YieldReaction ConditionsOperation in experiment
70%
Stage #1: With N-ethyl-N,N-diisopropylamine In N,N-dimethyl acetamide at 20℃; for 0.166667 h;
Stage #2: at 40℃; for 5 h;
Iodomethane (2 mL, 4.6 mmol, 4 eq) and DIPEA (1 mL, 0.74 mol) were suspended in DMA (10 mL) for 10 min at RT. Then 5-chloroisatoic anhydride (200 mg, 1.01 mmol, 1eq) was added and the reaction mixture was stirred at for 5 H at 40 °C. The resulted product 2d was collected by filtration and washed with water (150 mg, 70percent). mp = 224 °C, IR (KBr) υ 1774, 1716, 1593 cm-1 1H NMR (DMSO-d6, 300 MHz) δ 7.78 (t, J = 8.1 Hz, 1H), 7.42 (m, 2H), 3.45 (s, 3H). Anal. Calcd for C9H6ClNO3: C, 51.08; H, 2.86; Cl, 16.75; N, 6.62; O, 22.68. Found: C, 51.12; H,2.36; Cl,16.71; N,6.58.
Reference: [1] Organic Process Research and Development, 2007, vol. 11, # 4, p. 674 - 680
[2] Journal of Heterocyclic Chemistry, 2016, vol. 53, # 2, p. 437 - 440
[3] European Journal of Medicinal Chemistry, 2011, vol. 46, # 1, p. 1 - 10
[4] Monatshefte fur Chemie, 2016, vol. 147, # 6, p. 1069 - 1079
[5] Journal of Medicinal Chemistry, 2004, vol. 47, # 8, p. 2075 - 2088
[6] Journal of Organic Chemistry, 2007, vol. 72, # 18, p. 7058 - 7061
  • 2
  • [ 20829-96-3 ]
  • [ 77-78-1 ]
  • [ 40707-01-5 ]
Reference: [1] Patent: WO2010/70449, 2010, A2, . Location in patent: Page/Page column 28
[2] Patent: US2012/9226, 2012, A1, . Location in patent: Page/Page column 12
[3] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 1, p. 54 - 60
  • 3
  • [ 2148-56-3 ]
  • [ 40707-01-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 8, p. 2075 - 2088
[2] Organic Process Research and Development, 2007, vol. 11, # 4, p. 674 - 680
[3] Organic Process Research and Development, 2007, vol. 11, # 4, p. 674 - 680
[4] Organic Process Research and Development, 2007, vol. 11, # 4, p. 674 - 680
[5] Organic Process Research and Development, 2007, vol. 11, # 4, p. 674 - 680
[6] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 1, p. 54 - 60
[7] Journal of Heterocyclic Chemistry, 2016, vol. 53, # 2, p. 437 - 440
  • 4
  • [ 20829-96-3 ]
  • [ 40707-01-5 ]
Reference: [1] Organic Process Research and Development, 2007, vol. 11, # 4, p. 674 - 680
  • 5
  • [ 2148-56-3 ]
  • [ 1379595-97-7 ]
  • [ 40707-01-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2016, vol. 53, # 2, p. 437 - 440
  • 6
  • [ 20829-96-3 ]
  • [ 616-38-6 ]
  • [ 1379595-97-7 ]
  • [ 41632-04-6 ]
  • [ 40707-01-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2016, vol. 53, # 2, p. 437 - 440
  • 7
  • [ 40707-01-5 ]
  • [ 248281-84-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 8, p. 2075 - 2088
[2] Patent: US2012/9226, 2012, A1,
[3] Organic Process Research and Development, 2007, vol. 11, # 4, p. 674 - 680
[4] Organic Process Research and Development, 2007, vol. 11, # 4, p. 674 - 680
[5] Journal of Heterocyclic Chemistry, 2016, vol. 53, # 2, p. 437 - 440
  • 8
  • [ 40707-01-5 ]
  • [ 142613-14-7 ]
  • [ 248281-84-7 ]
Reference: [1] Organic Process Research and Development, 2007, vol. 11, # 4, p. 674 - 680
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