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[ CAS No. 629-92-5 ] {[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| 629-92-5
Chemical Structure| 629-92-5
Structure of 629-92-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 629-92-5 ]

CAS No. :629-92-5 MDL No. :MFCD00009012
Formula : C19H40 Boiling Point : -
Linear Structure Formula :- InChI Key :LQERIDTXQFOHKA-UHFFFAOYSA-N
M.W : 268.52 Pubchem ID :12401
Synonyms :

Calculated chemistry of [ 629-92-5 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 16
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 93.45
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -0.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.46
Log Po/w (XLOGP3) : 9.91
Log Po/w (WLOGP) : 7.66
Log Po/w (MLOGP) : 7.15
Log Po/w (SILICOS-IT) : 7.54
Consensus Log Po/w : 7.54

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.69
Solubility : 0.0000546 mg/ml ; 0.000000203 mol/l
Class : Poorly soluble
Log S (Ali) : -9.83
Solubility : 0.0000000393 mg/ml ; 0.0000000001 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.54
Solubility : 0.00000782 mg/ml ; 0.0000000291 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.6

Safety of [ 629-92-5 ]

Signal Word:Danger Class:9
Precautionary Statements:P201-P264-P280-P301+P330+P331-P312 UN#:3077
Hazard Statements:H302-H361-H372-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 629-92-5 ]

* 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 [ 629-92-5 ]
  • Downstream synthetic route of [ 629-92-5 ]

[ 629-92-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 50-32-8 ]
  • [ 85-44-9 ]
  • [ 629-62-9 ]
  • [ 16746-02-4 ]
  • [ 544-76-3 ]
  • [ 593-45-3 ]
  • [ 629-92-5 ]
  • [ 629-94-7 ]
  • [ 59914-18-0 ]
  • [ 2315-68-6 ]
  • [ 117-81-7 ]
  • [ 93-89-0 ]
  • [ 52763-11-8 ]
  • [ 20548-62-3 ]
  • [ 3351-31-3 ]
Reference: [1] Patent: US2008/242875, 2008, A1, . Location in patent: Page/Page column 9-11; 17-18
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[ 629-92-5 ]

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