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[ CAS No. 99-66-1 ] {[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+
Chemical Structure| 99-66-1
Chemical Structure| 99-66-1
Structure of 99-66-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 99-66-1 ]

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Alternatived Products of [ 99-66-1 ]

Product Details of [ 99-66-1 ]

CAS No. :99-66-1 MDL No. :MFCD00002672
Formula : C8H16O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NIJJYAXOARWZEE-UHFFFAOYSA-N
M.W : 144.21 Pubchem ID :3121
Synonyms :
Dipropylacetic Acid;NSC 93819;Stavzor;Erganyl;Depakin;Valproate;2-Propylvaleric Acid;VPA

Calculated chemistry of [ 99-66-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.34
TPSA : 37.3 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) : -5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 2.12

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.05 mg/ml ; 0.0073 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.0935 mg/ml ; 0.000648 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.67
Solubility : 3.07 mg/ml ; 0.0213 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 99-66-1 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P201-P202-P264-P270-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P308+P313-P332+P313-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H318-H360-H402 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 99-66-1 ]

* 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 [ 99-66-1 ]
  • Downstream synthetic route of [ 99-66-1 ]

[ 99-66-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 99-66-1 ]
  • [ 2430-27-5 ]
Reference: [1] Chemistry - A European Journal, 2016, vol. 22, # 39, p. 14042 - 14047
  • 2
  • [ 99-66-1 ]
  • [ 584-08-7 ]
  • [ 2695-47-8 ]
  • [ 13319-71-6 ]
Reference: [1] Patent: US4238389, 1980, A,
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