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[ CAS No. 74733-26-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 74733-26-9
Chemical Structure| 74733-26-9
Chemical Structure| 74733-26-9
Structure of 74733-26-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 74733-26-9 ]

CAS No. :74733-26-9 MDL No. :MFCD16036862
Formula : C9H7ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :HTBWDEJOUJMERN-UHFFFAOYSA-N
M.W : 198.60 Pubchem ID :20134199
Synonyms :

Calculated chemistry of [ 74733-26-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.12
TPSA : 43.37 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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.815 mg/ml ; 0.00411 mol/l
Class : Soluble
Log S (Ali) : -2.39
Solubility : 0.805 mg/ml ; 0.00405 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.18 mg/ml ; 0.000906 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 74733-26-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 74733-26-9 ]

* 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 [ 74733-26-9 ]
  • Downstream synthetic route of [ 74733-26-9 ]

[ 74733-26-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1134777-59-5 ]
  • [ 74733-26-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 6, p. 2334 - 2356
[2] Patent: WO2009/36996, 2009, A2, . Location in patent: Page/Page column 97-98
  • 2
  • [ 67-56-1 ]
  • [ 201230-82-2 ]
  • [ 158435-41-7 ]
  • [ 74733-26-9 ]
YieldReaction ConditionsOperation in experiment
80% at 60℃; A 500-mL round-bottom flask was charged with 4-bromo-2-chlorobenzaldehyde (20.0g, 91.1 mmol, 1.00 equiv), methanol (300 mL), [1,1'-bis(diphenylphosphino)ferrocene] dichloropalladium (6.68 g, 9.13 mmol, 0.10 equiv), triethylamine (27.7 g, 274 mmol, 3.00 equiv). CO was introduced in. The resulting solution was stirred overnight at 60 °C and concentrated under reduced pressure. The residue was chromatographed on a silica gel column with ethyl acetate/petroleum ether (15/85) to provide 14.5 g (80percent yield) ofmethyl3-chloro-4-formylbenzoate as a white solid.
Reference: [1] Patent: WO2015/3002, 2015, A1, . Location in patent: Paragraph 00657; 00658
  • 3
  • [ 74733-30-5 ]
  • [ 74733-26-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 14, p. 4481 - 4487
  • 4
  • [ 1571-08-0 ]
  • [ 74733-26-9 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 2, p. 888 - 896
  • 5
  • [ 56525-63-4 ]
  • [ 74733-26-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 6, p. 2334 - 2356
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