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[ CAS No. 3452-97-9 ] {[proInfo.proName]}

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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+
Chemical Structure| 3452-97-9
Chemical Structure| 3452-97-9
Structure of 3452-97-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3452-97-9 ]

CAS No. :3452-97-9 MDL No. :MFCD00036138
Formula : C9H20O Boiling Point : -
Linear Structure Formula :- InChI Key :BODRLKRKPXBDBN-UHFFFAOYSA-N
M.W : 144.25 Pubchem ID :18938
Synonyms :

Calculated chemistry of [ 3452-97-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.28
TPSA : 20.23 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) : -5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 2.44
Log Po/w (MLOGP) : 2.54
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 2.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.667 mg/ml ; 0.00462 mol/l
Class : Soluble
Log S (Ali) : -3.05
Solubility : 0.129 mg/ml ; 0.000896 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.14
Solubility : 1.04 mg/ml ; 0.00721 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 3452-97-9 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P202-P210-P201-P264-P280-P302+P352-P370+P378-P312-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P403+P235-P405 UN#:3082
Hazard Statements:H302-H313-H315-H319-H360-H373-H401-H227 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3452-97-9 ]

* 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 [ 3452-97-9 ]
  • Downstream synthetic route of [ 3452-97-9 ]

[ 3452-97-9 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 5435-64-3 ]
  • [ 3452-97-9 ]
YieldReaction ConditionsOperation in experiment
74% With formic acid; water; palladium diacetate; tricyclohexylphosphine In 1,4-dioxane at 90℃; for 6 h; Inert atmosphere; Sealed tube General procedure: An oven-dried pressure tube containing a Teflon-coated stirring bar was charged with Pd(OAc)2 (11.2 mg, 5 molpercent), PCy3 (21 mg, 7.5 molpercent) and aldehyde(1 mmol).The tube was sealed, evacuated and backfilled with N2. 1 mL of dioxane was subsequently injected. After the mixture was stirred at room temperature for 15 min, H2O (180 mg, 10 equiv) and HCO2H (184 mg, 4 equiv) were injected and the reaction was heated to 90 oC for 18 h. After the reaction was completed, the solvent was removed under vacuo. The residues were purified by flash column chromatography on silica gel to afford 87 mg of benzyl alcohol in 81 percent yield.
Reference: [1] Synthetic Communications, 2014, vol. 44, # 2, p. 280 - 288
[2] Patent: WO2004/26800, 2004, A1, . Location in patent: Page 5; 6
[3] Patent: US2004/15007, 2004, A1, . Location in patent: Page 5
[4] Patent: WO2006/136471, 2006, A1, . Location in patent: Page/Page column 25-26
  • 2
  • [ 107-39-1 ]
  • [ 3452-97-9 ]
  • [ 5435-64-3 ]
Reference: [1] Patent: US2004/15007, 2004, A1, . Location in patent: Page 5
  • 3
  • [ 107-39-1 ]
  • [ 201230-82-2 ]
  • [ 3452-97-9 ]
  • [ 5435-64-3 ]
Reference: [1] Patent: WO2006/136471, 2006, A1, . Location in patent: Page/Page column 25-26
  • 4
  • [ 107-39-1 ]
  • [ 3452-97-9 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1948, vol. 67, p. 302
  • 5
  • [ 107-39-1 ]
  • [ 3452-97-9 ]
  • [ 5435-64-3 ]
Reference: [1] Patent: US2004/15007, 2004, A1, . Location in patent: Page 5
  • 6
  • [ 107-39-1 ]
  • [ 201230-82-2 ]
  • [ 3452-97-9 ]
  • [ 5435-64-3 ]
Reference: [1] Patent: WO2006/136471, 2006, A1, . Location in patent: Page/Page column 25-26
  • 7
  • [ 3452-97-9 ]
  • [ 5435-64-3 ]
Reference: [1] Industrial and Engineering Chemistry, 1949, vol. 41, p. 2861
[2] Industrial and Engineering Chemistry, 1949, vol. 41, p. 2861
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