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[ CAS No. 16529-56-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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| 16529-56-9
Chemical Structure| 16529-56-9
Structure of 16529-56-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 16529-56-9 ]

CAS No. :16529-56-9 MDL No. :MFCD00042634
Formula : C5H7N Boiling Point : -
Linear Structure Formula :- InChI Key :WBAXCOMEMKANRN-UHFFFAOYSA-N
M.W : 81.12 Pubchem ID :27909
Synonyms :

Calculated chemistry of [ 16529-56-9 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 25.42
TPSA : 23.79 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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 1.3
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 1.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.1
Solubility : 6.5 mg/ml ; 0.0802 mol/l
Class : Very soluble
Log S (Ali) : -1.4
Solubility : 3.23 mg/ml ; 0.0398 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.73
Solubility : 15.1 mg/ml ; 0.186 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.63

Safety of [ 16529-56-9 ]

Signal Word:Danger Class:3,6.1
Precautionary Statements:P501-P261-P270-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P361+P364-P303+P361+P353-P301+P310+P330-P304+P340+P311-P403+P233-P403+P235-P405 UN#:3273
Hazard Statements:H301+H311+H331-H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 16529-56-9 ]

* 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 [ 16529-56-9 ]
  • Downstream synthetic route of [ 16529-56-9 ]

[ 16529-56-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 16529-56-9 ]
  • [ 4403-61-6 ]
  • [ 4635-87-4 ]
Reference: [1] Journal of Organometallic Chemistry, 2016, vol. 822, p. 29 - 38
  • 2
  • [ 16529-56-9 ]
  • [ 4403-61-6 ]
Reference: [1] Tetrahedron, 2004, vol. 60, # 3, p. 577 - 581
[2] Patent: WO2005/73174, 2005, A1, . Location in patent: Page/Page column 92-94
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