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[ CAS No. 174-78-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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| 174-78-7
Chemical Structure| 174-78-7
Structure of 174-78-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 174-78-7 ]

CAS No. :174-78-7 MDL No. :MFCD12407093
Formula : C5H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :HPJALMWOZYIZGE-UHFFFAOYSA-N
M.W : 99.13 Pubchem ID :23111887
Synonyms :

Calculated chemistry of [ 174-78-7 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 29.46
TPSA : 21.26 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : -0.69
Log Po/w (WLOGP) : -0.77
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : 0.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.02
Solubility : 94.7 mg/ml ; 0.955 mol/l
Class : Very soluble
Log S (Ali) : 0.72
Solubility : 518.0 mg/ml ; 5.23 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.96
Solubility : 10.8 mg/ml ; 0.109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.16

Safety of [ 174-78-7 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 UN#:1993
Hazard Statements:H315-H319-H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 174-78-7 ]

* 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 [ 174-78-7 ]
  • Downstream synthetic route of [ 174-78-7 ]

[ 174-78-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 46246-91-7 ]
  • [ 174-78-7 ]
Reference: [1] Organic Process Research and Development, 2016, vol. 20, # 3, p. 675 - 682
[2] Synthesis (Germany), 2017, vol. 49, # 11, p. 2394 - 2401
  • 2
  • [ 13573-28-9 ]
  • [ 174-78-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2008, vol. 47, # 24, p. 4512 - 4515
[2] Patent: WO2014/32, 2014, A1, . Location in patent: Page/Page column 69
[3] Fitoterapia, 2014, vol. 92, p. 111 - 115
[4] Patent: WO2017/15106, 2017, A1, . Location in patent: Page/Page column 42; 43
  • 3
  • [ 1522-92-5 ]
  • [ 174-78-7 ]
Reference: [1] Patent: WO2017/15106, 2017, A1,
[2] Synthesis (Germany), 2017, vol. 49, # 11, p. 2394 - 2401
  • 4
  • [ 78-71-7 ]
  • [ 174-78-7 ]
Reference: [1] Synthesis (Germany), 2017, vol. 49, # 11, p. 2394 - 2401
  • 5
  • [ 2402-83-7 ]
  • [ 174-78-7 ]
Reference: [1] Synthesis (Germany), 2017, vol. 49, # 11, p. 2394 - 2401
  • 6
  • [ 174-78-7 ]
  • [ 144-62-7 ]
  • [ 1159599-99-1 ]
Reference: [1] Organic Process Research and Development, 2016, vol. 20, # 3, p. 675 - 682
[2] Fitoterapia, 2014, vol. 92, p. 111 - 115
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