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[ CAS No. 2687-91-4 ] {[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| 2687-91-4
Chemical Structure| 2687-91-4
Structure of 2687-91-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2687-91-4 ]

CAS No. :2687-91-4 MDL No. :MFCD00003199
Formula : C6H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :ZFPGARUNNKGOBB-UHFFFAOYSA-N
M.W : 113.16 Pubchem ID :17595
Synonyms :

Calculated chemistry of [ 2687-91-4 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.85
TPSA : 20.31 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : -0.04
Log Po/w (WLOGP) : 0.25
Log Po/w (MLOGP) : 0.47
Log Po/w (SILICOS-IT) : 1.1
Consensus Log Po/w : 0.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.45
Solubility : 40.1 mg/ml ; 0.355 mol/l
Class : Very soluble
Log S (Ali) : 0.06
Solubility : 131.0 mg/ml ; 1.16 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.95
Solubility : 12.8 mg/ml ; 0.113 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2687-91-4 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P201-P202-P210-P280-P305+P351+P338+P310-P312-P370+P378-P403+P235-P405-P501 UN#:N/A
Hazard Statements:H227-H303-H318-H360 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2687-91-4 ]

* 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 [ 2687-91-4 ]
  • Downstream synthetic route of [ 2687-91-4 ]

[ 2687-91-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3445-11-2 ]
  • [ 616-45-5 ]
  • [ 2687-91-4 ]
  • [ 88-12-0 ]
Reference: [1] Patent: US6982337, 2006, B1, . Location in patent: Page/Page column 4-6
[2] Patent: US6982337, 2006, B1, . Location in patent: Page/Page column 4-6
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