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[ CAS No. 10493-37-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 10493-37-5
Chemical Structure| 10493-37-5
Chemical Structure| 10493-37-5
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Product Details of [ 10493-37-5 ]

CAS No. :10493-37-5 MDL No. :MFCD00197108
Formula : C10H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KCJSIKPCRQDRNX-UHFFFAOYSA-N
M.W : 166.22 Pubchem ID :254958
Synonyms :

Calculated chemistry of [ 10493-37-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.68
TPSA : 29.46 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) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 2.32
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.606 mg/ml ; 0.00365 mol/l
Class : Soluble
Log S (Ali) : -2.58
Solubility : 0.44 mg/ml ; 0.00265 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.16
Solubility : 0.116 mg/ml ; 0.000698 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 10493-37-5 ]

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 [ 10493-37-5 ]

* 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 [ 10493-37-5 ]
  • Downstream synthetic route of [ 10493-37-5 ]

[ 10493-37-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 10493-37-5 ]
  • [ 33892-75-0 ]
Reference: [1] Journal of the Chemical Society, 1939, p. 787,789
[2] Journal of the Chemical Society, 1939, p. 787,789
  • 2
  • [ 10493-37-5 ]
  • [ 33538-83-9 ]
YieldReaction ConditionsOperation in experiment
76.5% With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In dimethyl sulfoxide General procedure: Suitable 3-(substituted-phenyl)-propan-1-ol (4a-e, 0.02727 mol)compound was dissolved in DMSO (150 mL) and to the mixture IBX(28 g, 0.02727 mol) was added portion wise during 45 min. Aftercompletion of addition, the reaction mixture was stirred for 2 h. at roomtemperature. After completion of reaction which was monitored by TLChexane/ethyl acetate (8:2), the reaction mixture was poured into water(200 mL). The mixture was filter off; the filter bed was washed withchloroform (200 mL). The filtrate was taken in to a separating funnel,separated the organic layer and the aqueous layer was extracted withchloroform (200 mL). The combined organic layer was washed withwater, brine solution, dried over Na2SO4 and concentrated under vacuum.The crude residue was subjected to column chromatography onsilica gel, using ethyl acetate in hexane, 15percent/85percent (v/v) eluents asmonitored by TLC, pure fractions were combined and concentrated toobtained 3-(substituted-phenyl)-propan-1-al as oily compounds withyields of (5a-e, 73–81percent).
Reference: [1] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 9, p. 2771 - 2782
[2] Bioorganic Chemistry, 2018, vol. 80, p. 408 - 421
[3] Journal of pharmaceutical sciences, 1971, vol. 60, # 8, p. 1188 - 1192
[4] Bioorganic and Medicinal Chemistry Letters, 1997, vol. 7, # 19, p. 2473 - 2476
[5] Chemistry Letters, 2013, vol. 42, # 9, p. 1051 - 1052
[6] Tetrahedron Letters, 2015, vol. 56, # 8, p. 1045 - 1048
  • 3
  • [ 79-37-8 ]
  • [ 10493-37-5 ]
  • [ 33538-83-9 ]
Reference: [1] Patent: US5556864, 1996, A,
  • 4
  • [ 1504-61-6 ]
  • [ 10493-37-5 ]
  • [ 33538-83-9 ]
Reference: [1] Green Chemistry, 2009, vol. 11, # 12, p. 1992 - 2000
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