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[ CAS No. 1044920-98-0 ] {[proInfo.proName]}

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Chemical Structure| 1044920-98-0
Chemical Structure| 1044920-98-0
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Product Details of [ 1044920-98-0 ]

CAS No. :1044920-98-0 MDL No. :MFCD16036863
Formula : C9H7ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SCKJKFNMDKHELA-UHFFFAOYSA-N
M.W : 198.60 Pubchem ID :53419680
Synonyms :

Calculated chemistry of [ 1044920-98-0 ]

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) : 1.88
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 : 2.01

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 : 1.56

Safety of [ 1044920-98-0 ]

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 [ 1044920-98-0 ]

* 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 [ 1044920-98-0 ]
  • Downstream synthetic route of [ 1044920-98-0 ]

[ 1044920-98-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 91367-05-4 ]
  • [ 1044920-98-0 ]
YieldReaction ConditionsOperation in experiment
68.2%
Stage #1: at 0℃; for 3.5 h;
Stage #2: for 0.5 h; Reflux
17.0 mL glacial acetic acid, 16.5 mL acetic anhydride and 2.5 mL H2SO4 were cooled in ice bath. Then X13 1.84 g (0.01 mol) and Cr2O3 3 g (0.03 mol) were added in small portion. The mixture was reacted in ice bath for 3 h. The reaction solution was poured into 200.0 mL ice water and stirred vigorously for 30 min. The resulting precipitates were collected by filtration and washed with water (70.0 mL x 3) to afford gray solid which was added into 50.0 mL eggplant flask. 16.0 mL CH3OH, 16.0 mL water and 0.4 mL H2SO4 were added to and refluxed for 30 min. The residue was added into water,and the aqueous layer was extracted with ethyl acetate (3 x 100 mL). The combined ethyl acetate extracts were washed with water (80 mL) and brine (80 mL) respectively, and then dried with anhydrous Na2SO4. When the solvent was evaporated, the yield of yellow solid compound X14 was 1.35 g (68.2 percent). mp: 131-133 °C. 1H NMR (300 MHz, DMSO-d6): δ 3.90 (s, 3H, OCH3), 7.79 (d, 1H, Ar-H, J = 8.4 Hz), 8.18 (d, 1H, Ar-H, J = 8.4 Hz), 8.35 (s, 1H, Ar-H), 10.34 (s, 1H, CHO). IR (KBr): 3425, 3082, 3003, 2953, 1726, 1720, 1689, 1188, 983, 759 cm-1. MS [M+H]+: 199.1.
Reference: [1] European Journal of Medicinal Chemistry, 2015, vol. 90, p. 170 - 183
[2] Journal of Medicinal Chemistry, 2017, vol. 60, # 24, p. 10188 - 10204
  • 2
  • [ 1260675-02-2 ]
  • [ 1044920-98-0 ]
Reference: [1] Patent: US2007/32475, 2007, A1, . Location in patent: Page/Page column 38
  • 3
  • [ 52178-50-4 ]
  • [ 1044920-98-0 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 2, p. 888 - 896
  • 4
  • [ 7697-29-2 ]
  • [ 1044920-98-0 ]
Reference: [1] European Journal of Medicinal Chemistry, 2015, vol. 90, p. 170 - 183
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