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[ CAS No. 39745-40-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 39745-40-9
Chemical Structure| 39745-40-9
Structure of 39745-40-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 39745-40-9 ]

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Product Details of [ 39745-40-9 ]

CAS No. :39745-40-9 MDL No. :MFCD03095213
Formula : C6H7ClN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SUMSBUDMYMYTLL-UHFFFAOYSA-N
M.W : 142.59 Pubchem ID :2734415
Synonyms :

Calculated chemistry of [ 39745-40-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.62
TPSA : 38.91 ?2

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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.18
Solubility : 0.939 mg/ml ; 0.00659 mol/l
Class : Soluble
Log S (Ali) : -1.96
Solubility : 1.58 mg/ml ; 0.0111 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.64
Solubility : 0.324 mg/ml ; 0.00227 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 39745-40-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 39745-40-9 ]

* 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.

  • Downstream synthetic route of [ 39745-40-9 ]

[ 39745-40-9 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 56057-19-3 ]
  • [ 39745-40-9 ]
  • 2
  • [ 39745-40-9 ]
  • [ 49609-84-9 ]
  • [ 866421-53-6 ]
  • 3
  • [ 39745-40-9 ]
  • [ 141-43-5 ]
  • 2-<(3-amino-6-methyl-2-pyridinyl)amino>ethanol [ No CAS ]
  • 4
  • [ 54957-84-5 ]
  • [ 39745-40-9 ]
  • 5
  • [ 39745-40-9 ]
  • [ 54957-86-7 ]
  • 6
  • [ 39745-40-9 ]
  • [ 185017-72-5 ]
  • 8
  • [ 39745-40-9 ]
  • [ 185017-75-8 ]
  • 9
  • [ 39745-40-9 ]
  • [ 185017-76-9 ]
  • 10
  • [ 39745-40-9 ]
  • 2,3-dichloro-6-methyl-4-nitropyridine N-oxide [ No CAS ]
  • 11
  • [ 39745-40-9 ]
  • 3-bromo-2-chloro-6-methyl-4-nitropyridine N-oxide [ No CAS ]
  • 12
  • [ 38116-61-9 ]
  • [ 39745-40-9 ]
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