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[ CAS No. 34040-62-5 ] {[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 34040-62-5
Chemical Structure| 34040-62-5
Chemical Structure| 34040-62-5
Structure of 34040-62-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34040-62-5 ]

CAS No. :34040-62-5 MDL No. :MFCD06200781
Formula : C9H9ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :AAHZCIWUDPKSJP-UHFFFAOYSA-N
M.W : 184.62 Pubchem ID :118590
Synonyms :

Calculated chemistry of [ 34040-62-5 ]

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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 2.26
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.485 mg/ml ; 0.00263 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.657 mg/ml ; 0.00356 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 : 1.56

Safety of [ 34040-62-5 ]

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#:3265
Hazard Statements:H290-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 34040-62-5 ]

* 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 [ 34040-62-5 ]
  • Downstream synthetic route of [ 34040-62-5 ]

[ 34040-62-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 34040-62-5 ]
  • [ 55453-87-7 ]
Reference: [1] Patent: CN104262318, 2016, B,
  • 2
  • [ 34040-62-5 ]
  • [ 55453-89-9 ]
Reference: [1] Patent: CN104262318, 2016, B,
  • 3
  • [ 93273-66-6 ]
  • [ 34040-62-5 ]
  • [ 42058-59-3 ]
  • [ 93273-67-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1984, vol. 32, # 8, p. 3047 - 3052
  • 4
  • [ 34040-62-5 ]
  • [ 1229-29-4 ]
Reference: [1] Patent: CN105367538, 2016, A,
[2] Patent: CN105367538, 2016, A,
[3] Patent: CN105367538, 2016, A,
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