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[ CAS No. 36929-66-5 ] {[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| 36929-66-5
Chemical Structure| 36929-66-5
Structure of 36929-66-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 36929-66-5 ]

CAS No. :36929-66-5 MDL No. :MFCD00101211
Formula : C8H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :XHQXDTZBGXZOTI-UHFFFAOYSA-N
M.W : 137.18 Pubchem ID :548939
Synonyms :

Calculated chemistry of [ 36929-66-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.21
TPSA : 36.32 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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 1.3
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 2.14
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) : -1.51
Solubility : 4.24 mg/ml ; 0.0309 mol/l
Class : Very soluble
Log S (Ali) : -1.66
Solubility : 2.98 mg/ml ; 0.0217 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.37
Solubility : 5.8 mg/ml ; 0.0423 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.68

Safety of [ 36929-66-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P271-P261-P280-P301+P310-P330-P305+P351+P338-P312-P337+P313-P302+P352-P304+P340-P332+P313-P362+P364-P405-P403+P233-P501 UN#:2810
Hazard Statements:H301-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 36929-66-5 ]

* 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 [ 36929-66-5 ]
  • Downstream synthetic route of [ 36929-66-5 ]

[ 36929-66-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 36929-66-5 ]
  • [ 117169-30-9 ]
Reference: [1] Synthesis, 1988, # 4, p. 310 - 313
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