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[ CAS No. 14938-35-3 ] {[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 14938-35-3
Chemical Structure| 14938-35-3
Chemical Structure| 14938-35-3
Structure of 14938-35-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 14938-35-3 ]

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Product Details of [ 14938-35-3 ]

CAS No. :14938-35-3 MDL No. :MFCD00020211
Formula : C11H16O Boiling Point : -
Linear Structure Formula :- InChI Key :ZNPSUQQXTRRSBM-UHFFFAOYSA-N
M.W : 164.24 Pubchem ID :26975
Synonyms :

Calculated chemistry of [ 14938-35-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.66
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 4.06
Log Po/w (WLOGP) : 3.12
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 3.18
Consensus Log Po/w : 3.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.52
Solubility : 0.0494 mg/ml ; 0.000301 mol/l
Class : Soluble
Log S (Ali) : -4.19
Solubility : 0.0106 mg/ml ; 0.0000647 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.82
Solubility : 0.0249 mg/ml ; 0.000152 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.16

Safety of [ 14938-35-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3145
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 14938-35-3 ]

* 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 [ 14938-35-3 ]
  • Downstream synthetic route of [ 14938-35-3 ]

[ 14938-35-3 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 121219-12-3 ]
  • [ 14938-35-3 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 42, p. 10023 - 10027
[2] Advanced Synthesis and Catalysis, 2018, vol. 360, # 10, p. 2013 - 2019
  • 2
  • [ 470665-15-7 ]
  • [ 14938-35-3 ]
  • [ 6452-69-3 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 2002, vol. 335, # 2, p. 94 - 98
  • 3
  • [ 2589-71-1 ]
  • [ 14938-35-3 ]
Reference: [1] Chemische Berichte, 1985, vol. 118, # 8, p. 3332 - 3349
[2] Tetrahedron, 1981, vol. 37, # 16, p. 2815 - 2821
[3] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 1998, vol. 54, # 2, p. 285 - 297
  • 4
  • [ 110-62-3 ]
  • [ 108-95-2 ]
  • [ 14938-35-3 ]
Reference: [1] Journal of the American Chemical Society, 1937, vol. 59, p. 1113
  • 5
  • [ 4397-53-9 ]
  • [ 14938-35-3 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 2002, vol. 335, # 2, p. 94 - 98
  • 6
  • [ 14374-57-3 ]
  • [ 14938-35-3 ]
  • [ 20056-58-0 ]
Reference: [1] Tetrahedron Letters, 1989, vol. 30, # 35, p. 4741 - 4744
  • 7
  • [ 19523-03-6 ]
  • [ 14938-35-3 ]
  • [ 20056-58-0 ]
  • [ 14374-57-3 ]
Reference: [1] Tetrahedron Letters, 1989, vol. 30, # 35, p. 4741 - 4744
  • 8
  • [ 638-29-9 ]
  • [ 14938-35-3 ]
Reference: [1] Tetrahedron, 1981, vol. 37, # 16, p. 2815 - 2821
  • 9
  • [ 108-95-2 ]
  • [ 14938-35-3 ]
Reference: [1] Tetrahedron, 1981, vol. 37, # 16, p. 2815 - 2821
  • 10
  • [ 19523-03-6 ]
  • [ 14938-35-3 ]
Reference: [1] Tetrahedron Letters, 1989, vol. 30, # 35, p. 4741 - 4744
  • 11
  • [ 110-62-3 ]
  • [ 108-95-2 ]
  • [ 14938-35-3 ]
  • [ 17181-62-3 ]
  • [ 82194-52-3 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 13, p. 1923 - 1928
[2] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 13, p. 1923 - 1928
  • 12
  • [ 110-62-3 ]
  • [ 108-95-2 ]
  • [ 14938-35-3 ]
  • [ 136-81-2 ]
  • [ 17181-62-3 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 13, p. 1923 - 1928
  • 13
  • [ 109-65-9 ]
  • [ 106-44-5 ]
  • [ 14938-35-3 ]
  • [ 30090-82-5 ]
  • [ 6052-84-2 ]
  • [ 101144-97-2 ]
Reference: [1] Journal of Organic Chemistry, 1986, vol. 51, # 9, p. 1432 - 1434
  • 14
  • [ 109-65-9 ]
  • [ 106-44-5 ]
  • [ 14938-35-3 ]
  • [ 6891-45-8 ]
  • [ 6052-84-2 ]
  • [ 101144-97-2 ]
Reference: [1] Journal of Organic Chemistry, 1986, vol. 51, # 9, p. 1432 - 1434
  • 15
  • [ 14938-35-3 ]
  • [ 54410-90-1 ]
Reference: [1] Chemische Berichte, 1985, vol. 118, # 8, p. 3332 - 3349
[2] Molecular Crystals and Liquid Crystals (1969-1991), 1987, vol. 142, p. 77 - 84
[3] Bulletin of the Chemical Society of Japan, 1984, vol. 57, # 1, p. 283 - 284
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