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[ CAS No. 4461-33-0 ] {[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| 4461-33-0
Chemical Structure| 4461-33-0
Structure of 4461-33-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 4461-33-0 ]

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Alternatived Products of [ 4461-33-0 ]

Product Details of [ 4461-33-0 ]

CAS No. :4461-33-0 MDL No. :MFCD00002032
Formula : C8H5NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LURYMYITPCOQAU-UHFFFAOYSA-N
M.W :147.13 Pubchem ID :78210
Synonyms :

Calculated chemistry of [ 4461-33-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.89
TPSA : 46.5 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) : -5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 1.16
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 1.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.321 mg/ml ; 0.00218 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.0875 mg/ml ; 0.000595 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.32
Solubility : 0.707 mg/ml ; 0.00481 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 4461-33-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P272-P270-P271-P264-P280-P284-P302+P352-P342+P311-P362+P364-P333+P313-P301+P310+P330-P304+P340+P311-P305+P351+P338+P310-P403+P233-P405 UN#:2206
Hazard Statements:H301+H331-H315-H318-H317-H334-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4461-33-0 ]

* 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 [ 4461-33-0 ]
  • Downstream synthetic route of [ 4461-33-0 ]

[ 4461-33-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1207286-38-1 ]
  • [ 108-16-7 ]
  • [ 4461-33-0 ]
Reference: [1] Macromolecules, 2010, vol. 43, # 21, p. 8821 - 8827
  • 2
  • [ 4461-33-0 ]
  • [ 29689-63-2 ]
Reference: [1] Journal of Organic Chemistry, 1971, vol. 36, p. 2228 - 2232
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