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[ CAS No. 140-38-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
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Chemical Structure| 140-38-5
Chemical Structure| 140-38-5
Structure of 140-38-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 140-38-5 ]

CAS No. :140-38-5 MDL No. :MFCD00014788
Formula : C7H7ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :RECCURWJDVZHIH-UHFFFAOYSA-N
M.W : 170.60 Pubchem ID :8796
Synonyms :

Calculated chemistry of [ 140-38-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.05
TPSA : 55.12 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) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 0.84
Consensus Log Po/w : 1.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.3
Solubility : 0.848 mg/ml ; 0.00497 mol/l
Class : Soluble
Log S (Ali) : -2.58
Solubility : 0.452 mg/ml ; 0.00265 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.383 mg/ml ; 0.00224 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 140-38-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P280-P301+P310+P330-P302+P352-P305+P351+P338 UN#:2811
Hazard Statements:H301-H315-H317-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 140-38-5 ]

* 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 [ 140-38-5 ]
  • Downstream synthetic route of [ 140-38-5 ]

[ 140-38-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 35367-38-5 ]
  • [ 124-41-4 ]
  • [ 13671-00-6 ]
  • [ 140-38-5 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1989, vol. 54, # 5, p. 1363 - 1369
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