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[ CAS No. 39499-34-8 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 39499-34-8
Chemical Structure| 39499-34-8
Structure of 39499-34-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 39499-34-8 ]

CAS No. :39499-34-8 MDL No. :MFCD00085127
Formula : C5H4ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XMVNMWDLOGSUSM-UHFFFAOYSA-N
M.W : 145.54 Pubchem ID :2736894
Synonyms :

Calculated chemistry of [ 39499-34-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.65
TPSA : 43.1 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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 1.36
Log Po/w (MLOGP) : 0.02
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.07 mg/ml ; 0.00736 mol/l
Class : Soluble
Log S (Ali) : -2.18
Solubility : 0.964 mg/ml ; 0.00662 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.17
Solubility : 0.989 mg/ml ; 0.00679 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 39499-34-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P301+P330+P331-P302+P352-P304+P340-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 39499-34-8 ]

* 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 [ 39499-34-8 ]
  • Downstream synthetic route of [ 39499-34-8 ]

[ 39499-34-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 39499-34-8 ]
  • [ 57351-99-2 ]
Reference: [1] Gazzetta Chimica Italiana, 1938, vol. 68, p. 625,635
  • 2
  • [ 39499-34-8 ]
  • [ 3445-52-1 ]
Reference: [1] Gazzetta Chimica Italiana, 1938, vol. 68, p. 625,635
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