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[ CAS No. 629-50-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
HazMat Fee +

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| 629-50-5
Chemical Structure| 629-50-5
Structure of 629-50-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 629-50-5 ]

CAS No. :629-50-5 MDL No. :MFCD00008979
Formula : C13H28 Boiling Point : -
Linear Structure Formula :- InChI Key :IIYFAKIEWZDVMP-UHFFFAOYSA-N
M.W : 184.36 Pubchem ID :12388
Synonyms :

Calculated chemistry of [ 629-50-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 10
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.6
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) : -2.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.03
Log Po/w (XLOGP3) : 6.66
Log Po/w (WLOGP) : 5.32
Log Po/w (MLOGP) : 5.67
Log Po/w (SILICOS-IT) : 4.88
Consensus Log Po/w : 5.31

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.52
Solubility : 0.00558 mg/ml ; 0.0000303 mol/l
Class : Moderately soluble
Log S (Ali) : -6.46
Solubility : 0.0000636 mg/ml ; 0.000000345 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.11
Solubility : 0.00144 mg/ml ; 0.00000782 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 1.93

Safety of [ 629-50-5 ]

Signal Word:Danger Class:9
Precautionary Statements:P210-P264-P280-P302+P352-P370+P378-P331-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310-P403+P235-P405-P501 UN#:3082
Hazard Statements:H227-H315-H319-H304-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 629-50-5 ]

* 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 [ 629-50-5 ]
  • Downstream synthetic route of [ 629-50-5 ]

[ 629-50-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 112-95-8 ]
  • [ 629-97-0 ]
  • [ 630-01-3 ]
  • [ 629-50-5 ]
  • [ 593-45-3 ]
  • [ 646-31-1 ]
  • [ 630-02-4 ]
  • [ 638-68-6 ]
  • [ 112-92-5 ]
  • [ 629-96-9 ]
  • [ 593-50-0 ]
  • [ 661-19-8 ]
  • [ 506-51-4 ]
  • [ 506-52-5 ]
  • [ 557-61-9 ]
Reference: [1] Patent: WO2005/123639, 2005, A1, . Location in patent: Page/Page column 11-12
  • 2
  • [ 112-95-8 ]
  • [ 629-97-0 ]
  • [ 630-01-3 ]
  • [ 629-50-5 ]
  • [ 593-45-3 ]
  • [ 646-31-1 ]
  • [ 630-02-4 ]
  • [ 638-68-6 ]
  • [ 112-92-5 ]
  • [ 629-96-9 ]
  • [ 593-50-0 ]
  • [ 661-19-8 ]
  • [ 506-51-4 ]
  • [ 506-52-5 ]
  • [ 557-61-9 ]
Reference: [1] Patent: WO2005/123639, 2005, A1, . Location in patent: Page/Page column 11-12
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