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[ CAS No. 34040-64-7 ] {[proInfo.proName]}

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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 34040-64-7
Chemical Structure| 34040-64-7
Chemical Structure| 34040-64-7
Structure of 34040-64-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34040-64-7 ]

CAS No. :34040-64-7 MDL No. :MFCD00511224
Formula : C9H9ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SATDLKYRVXFXRE-UHFFFAOYSA-N
M.W : 184.62 Pubchem ID :36664
Synonyms :

Calculated chemistry of [ 34040-64-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.48
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 2.72
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.249 mg/ml ; 0.00135 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.219 mg/ml ; 0.00119 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.0591 mg/ml ; 0.00032 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 34040-64-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501 UN#:3261
Hazard Statements:H290-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 34040-64-7 ]

* 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 [ 34040-64-7 ]
  • Downstream synthetic route of [ 34040-64-7 ]

[ 34040-64-7 ] Synthesis Path-Upstream   1~23

  • 1
  • [ 34040-64-7 ]
  • [ 56-91-7 ]
Reference: [1] Patent: CN108623488, 2018, A,
  • 2
  • [ 6908-41-4 ]
  • [ 34040-64-7 ]
Reference: [1] European Journal of Organic Chemistry, 2018, vol. 2018, # 33, p. 4541 - 4547
[2] Chemical and Pharmaceutical Bulletin, 2000, vol. 48, # 12, p. 1964 - 1972
[3] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, # 4, p. 583 - 591[4] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 4, p. 673 - 681
[5] Bulletin of the Korean Chemical Society, 2010, vol. 31, # 11, p. 3434 - 3436
  • 3
  • [ 67-56-1 ]
  • [ 1642-81-5 ]
  • [ 34040-64-7 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1994, vol. 88, # 1-4, p. 113 - 122
[2] Phosphorus, Sulfur and Silicon and the Related Elements, 1991, vol. 60, # 3/4, p. 209 - 214
[3] Patent: WO2004/63191, 2004, A1, . Location in patent: Page 8; 73
  • 4
  • [ 1642-81-5 ]
  • [ 34040-64-7 ]
Reference: [1] Patent: US5852011, 1998, A,
  • 5
  • [ 75-62-7 ]
  • [ 6908-41-4 ]
  • [ 34040-64-7 ]
Reference: [1] Synthesis, 2011, # 2, p. 342 - 346
  • 6
  • [ 2417-72-3 ]
  • [ 34040-64-7 ]
Reference: [1] Russian Chemical Bulletin, 2014, vol. 63, # 11, p. 2564 - 2566[2] Izv. Akad. Nauk, Ser. Khim., 2014, # 11, p. 2564 - 2566,3
  • 7
  • [ 99-75-2 ]
  • [ 34040-64-7 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 5, p. 2407 - 2413
[2] Journal of the American Chemical Society, 1982, vol. 104, # 17, p. 4680 - 4682
[3] Patent: DE1001253, 1955, ,
[4] Canadian Journal of Chemistry, 1974, vol. 52, p. 597 - 609
  • 8
  • [ 1642-81-5 ]
  • [ 77-78-1 ]
  • [ 34040-64-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 16, p. 4481 - 4486
  • 9
  • [ 1571-08-0 ]
  • [ 34040-64-7 ]
Reference: [1] Organic Preparations and Procedures International, 2007, vol. 39, # 4, p. 412 - 415
  • 10
  • [ 67-56-1 ]
  • [ 876-08-4 ]
  • [ 34040-64-7 ]
Reference: [1] Journal of Pharmacy and Pharmacology, 1991, vol. 43, # 11, p. 750 - 757
[2] Tetrahedron, 2005, vol. 61, # 34, p. 8159 - 8166
  • 11
  • [ 186581-53-3 ]
  • [ 1642-81-5 ]
  • [ 34040-64-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2000, vol. 10, # 10, p. 1121 - 1124
[2] Magnetic Resonance in Chemistry, 1989, vol. 27, # 6, p. 585 - 591
  • 12
  • [ 876-08-4 ]
  • [ 34040-64-7 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 5152
  • 13
  • [ 874-60-2 ]
  • [ 34040-64-7 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 5152
  • 14
  • [ 99-75-2 ]
  • [ 34040-64-7 ]
Reference: [1] Advanced Synthesis and Catalysis, 2013, vol. 355, # 6, p. 1077 - 1082
  • 15
  • [ 67-56-1 ]
  • [ 1642-81-5 ]
  • [ 34040-64-7 ]
  • [ 1719-82-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2006, vol. 54, # 6, p. 918 - 919
  • 16
  • [ 1571-08-0 ]
  • [ 34040-64-7 ]
  • [ 106491-50-3 ]
Reference: [1] Canadian Journal of Chemistry, 1986, vol. 64, p. 2342 - 2347
[2] Canadian Journal of Chemistry, 1986, vol. 64, p. 2342 - 2347
  • 17
  • [ 619-66-9 ]
  • [ 34040-64-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2000, vol. 48, # 12, p. 1964 - 1972
  • 18
  • [ 99-75-2 ]
  • [ 34040-64-7 ]
  • [ 56525-63-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1986, vol. 22, p. 24 - 32[2] Zhurnal Organicheskoi Khimii, 1986, vol. 22, # 1, p. 30 - 39
  • 19
  • [ 3006-96-0 ]
  • [ 34040-64-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2000, vol. 48, # 12, p. 1964 - 1972
  • 20
  • [ 34040-64-7 ]
  • [ 18469-52-8 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 5, p. 1425 - 1435
[2] Patent: CN108623488, 2018, A, . Location in patent: Paragraph 0037; 0038
  • 21
  • [ 34040-64-7 ]
  • [ 16473-35-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 13, p. 3736 - 3740
[2] Organic and Biomolecular Chemistry, 2015, vol. 13, # 31, p. 8556 - 8560
[3] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 16, p. 4481 - 4486
  • 22
  • [ 60-29-7 ]
  • [ 34040-64-7 ]
  • [ 76469-88-0 ]
Reference: [1] Patent: EP775133, 2001, B1,
  • 23
  • [ 34040-64-7 ]
  • [ 143-33-9 ]
  • [ 76469-88-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2001, vol. 44, # 15, p. 2438 - 2450
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