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[ CAS No. 40023-74-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 40023-74-3
Chemical Structure| 40023-74-3
Chemical Structure| 40023-74-3
Structure of 40023-74-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 40023-74-3 ]

CAS No. :40023-74-3 MDL No. :MFCD00593475
Formula : C9H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :VENQOHAPVLVQKV-UHFFFAOYSA-N
M.W :151.21 Pubchem ID :2794230
Synonyms :

Calculated chemistry of [ 40023-74-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.41
TPSA : 35.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 1.15
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.77
Solubility : 2.55 mg/ml ; 0.0168 mol/l
Class : Very soluble
Log S (Ali) : -1.48
Solubility : 4.95 mg/ml ; 0.0327 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.58
Solubility : 0.394 mg/ml ; 0.00261 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 40023-74-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501 UN#:2735
Hazard Statements:H314-H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 40023-74-3 ]

* 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 [ 40023-74-3 ]
  • Downstream synthetic route of [ 40023-74-3 ]

[ 40023-74-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 579-74-8 ]
  • [ 40023-74-3 ]
YieldReaction ConditionsOperation in experiment
72% With ammonium hydroxide; ammonium acetate; sodium cyanoborohydride; zinc In ethanol; water at 80℃; for 36 h; General procedure: To a saturated solution of NH4OAc in EtOH (40 mL) were added activated Zn (5 equiv), acetophenone (1 equiv), NaBCNH3(3 equiv) and 30percent aq NH3 (10 mL) respectively. The mixture wasstirred at 80 C for 36 h. The reaction mixture was cooled to rt and concentrated under reduced pressure. The residue was dissolved in CH2Cl2 and made basic using 1 M NaOH (50 mL). Theorganic phase was separated and aqua phase was extracted with (2x25 mL) CH2Cl2. The organic phases were combined and acidified with HCl (pH: 2.0). The organic layer was separated andH2O layer was extracted with CH2Cl2 (2 25 mL). The H2O layer was made basic with NaOH (pH: 10.0), The organic layer was extracted with CH2Cl2 (3 25 mL). Combined organic layers weredried over Na2SO4 and evaporation of the solvent afforded thedesired amines.
Reference: [1] Science, 2017, vol. 358, # 6361, p. 326 - 332
[2] Chemistry - A European Journal, 2014, vol. 20, # 1, p. 245 - 252
[3] Farmaco, 1991, vol. 46, # 7-8, p. 861 - 872
[4] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 13, p. 3592 - 3602
[5] Chirality, 2018, vol. 30, # 7, p. 900 - 906
[6] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 7, p. 1339 - 1347
[7] Advanced Synthesis and Catalysis, 2011, vol. 353, # 11-12, p. 2085 - 2092
[8] Molecules, 2014, vol. 19, # 12, p. 21386 - 21397
[9] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 4, p. 554 - 569
[10] Green Chemistry, 2017, vol. 19, # 2, p. 474 - 480
  • 2
  • [ 536717-77-8 ]
  • [ 40023-74-3 ]
  • [ 15258-43-2 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 24, p. 10132 - 10134
  • 3
  • [ 13513-82-1 ]
  • [ 40023-74-3 ]
Reference: [1] ChemCatChem, 2018, vol. 10, # 9, p. 1993 - 1997
[2] Green Chemistry, 2017, vol. 19, # 2, p. 474 - 480
  • 4
  • [ 138852-33-2 ]
  • [ 40023-74-3 ]
Reference: [1] Advanced Synthesis and Catalysis, 2011, vol. 353, # 11-12, p. 2085 - 2092
  • 5
  • [ 54582-21-7 ]
  • [ 40023-74-3 ]
Reference: [1] Journal of the Chemical Society. Perkin transactions 1, 1968, vol. 4, p. 406 - 410
  • 6
  • [ 120343-41-1 ]
  • [ 40023-74-3 ]
Reference: [1] Advanced Synthesis and Catalysis, 2011, vol. 353, # 11-12, p. 2085 - 2092
  • 7
  • [ 17087-50-2 ]
  • [ 40023-74-3 ]
Reference: [1] Advanced Synthesis and Catalysis, 2011, vol. 353, # 11-12, p. 2085 - 2092
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