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[ CAS No. 6575-13-9 ] {[proInfo.proName]}

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Chemical Structure| 6575-13-9
Chemical Structure| 6575-13-9
Structure of 6575-13-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6575-13-9 ]

CAS No. :6575-13-9 MDL No. :MFCD00037166
Formula : C9H9N Boiling Point : -
Linear Structure Formula :- InChI Key :QSACPWSIIRFHHR-UHFFFAOYSA-N
M.W : 131.17 Pubchem ID :81057
Synonyms :

Calculated chemistry of [ 6575-13-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.09
TPSA : 23.79 ?2

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) : -4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 3.3
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.74
Consensus Log Po/w : 2.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.18
Solubility : 0.0874 mg/ml ; 0.000666 mol/l
Class : Soluble
Log S (Ali) : -3.48
Solubility : 0.0439 mg/ml ; 0.000335 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.22
Solubility : 0.0789 mg/ml ; 0.000601 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 6575-13-9 ]

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

Application In Synthesis of [ 6575-13-9 ]

* 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.

  • Upstream synthesis route of [ 6575-13-9 ]
  • Downstream synthetic route of [ 6575-13-9 ]

[ 6575-13-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 6575-13-9 ]
  • [ 2142-76-9 ]
Reference: [1] Synthesis, 1993, # 10, p. 985 - 992
  • 2
  • [ 917-64-6 ]
  • [ 6575-13-9 ]
  • [ 2142-76-9 ]
Reference: [1] Journal of the Chemical Society, 1956, p. 4673
[2] Organic Mass Spectrometry, 1993, vol. 28, # 10, p. 1107 - 1110
[3] Chemische Berichte, 1997, vol. 130, # 5, p. 585 - 592
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