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[ CAS No. 827-52-1 ] {[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+
3d Animation Molecule Structure of 827-52-1
Chemical Structure| 827-52-1
Chemical Structure| 827-52-1
Structure of 827-52-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 827-52-1 ]

CAS No. :827-52-1 MDL No. :MFCD00001451
Formula : C12H16 Boiling Point : -
Linear Structure Formula :- InChI Key :IGARGHRYKHJQSM-UHFFFAOYSA-N
M.W :160.26 Pubchem ID :13229
Synonyms :

Calculated chemistry of [ 827-52-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.33
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 4.89
Log Po/w (WLOGP) : 3.73
Log Po/w (MLOGP) : 4.65
Log Po/w (SILICOS-IT) : 3.74
Consensus Log Po/w : 3.94

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.22
Solubility : 0.00969 mg/ml ; 0.0000605 mol/l
Class : Moderately soluble
Log S (Ali) : -4.63
Solubility : 0.0038 mg/ml ; 0.0000237 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.82
Solubility : 0.0242 mg/ml ; 0.000151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.26

Safety of [ 827-52-1 ]

Signal Word:Danger Class:9
Precautionary Statements:P301+P310-P331-P403-P501 UN#:3082
Hazard Statements:H304-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 827-52-1 ]

* 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 [ 827-52-1 ]
  • Downstream synthetic route of [ 827-52-1 ]

[ 827-52-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 98-82-8 ]
  • [ 827-52-1 ]
  • [ 20614-61-3 ]
  • [ 80-15-9 ]
Reference: [1] Patent: WO2009/58531, 2009, A1, . Location in patent: Page/Page column 23; 25
  • 2
  • [ 827-52-1 ]
  • [ 25015-63-8 ]
  • [ 820223-94-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 41, p. 10336 - 10340
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