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[ CAS No. 35000-15-8 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 35000-15-8
Chemical Structure| 35000-15-8
Structure of 35000-15-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 35000-15-8 ]

CAS No. :35000-15-8 MDL No. :MFCD00026058
Formula : C8H15N Boiling Point : -
Linear Structure Formula :- InChI Key :LDCWGVLBCJEQMT-UHFFFAOYSA-N
M.W : 125.21 Pubchem ID :233709
Synonyms :

Calculated chemistry of [ 35000-15-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.42
TPSA : 12.03 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) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 2.33
Log Po/w (WLOGP) : 1.73
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.82
Solubility : 1.89 mg/ml ; 0.0151 mol/l
Class : Very soluble
Log S (Ali) : -2.22
Solubility : 0.752 mg/ml ; 0.006 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.37
Solubility : 0.54 mg/ml ; 0.00432 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 35000-15-8 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2924
Hazard Statements:H225-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 35000-15-8 ]

* 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 [ 35000-15-8 ]
  • Downstream synthetic route of [ 35000-15-8 ]

[ 35000-15-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 78-85-3 ]
  • [ 2878-14-0 ]
  • [ 35000-15-8 ]
Reference: [1] Chemical Communications, 2005, # 33, p. 4175 - 4177
  • 2
  • [ 563-47-3 ]
  • [ 2878-14-0 ]
  • [ 35000-15-8 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1989, # 7, p. 1524 - 1552
  • 3
  • [ 563-47-3 ]
  • [ 35000-15-8 ]
Reference: [1] Industrial and Engineering Chemistry, 1941, vol. 33, p. 119
[2] Industrial and Engineering Chemistry, 1941, vol. 33, p. 119
[3] Patent: US2172822, 1937, ,
[4] Patent: US2172822, 1937, ,
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