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[ CAS No. 538-32-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 538-32-9
Chemical Structure| 538-32-9
Structure of 538-32-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 538-32-9 ]

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Product Citations

Product Details of [ 538-32-9 ]

CAS No. :538-32-9 MDL No. :
Formula : C8H10N2O Boiling Point : -
Linear Structure Formula :NH2(NHC6H5CH2)CO InChI Key :RJNJWHFSKNJCTB-UHFFFAOYSA-N
M.W : 150.18 Pubchem ID :10853
Synonyms :

Calculated chemistry of [ 538-32-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.31
TPSA : 55.12 ?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) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 0.73
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 0.52
Consensus Log Po/w : 0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.44
Solubility : 5.49 mg/ml ; 0.0366 mol/l
Class : Very soluble
Log S (Ali) : -1.47
Solubility : 5.13 mg/ml ; 0.0342 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.42
Solubility : 0.564 mg/ml ; 0.00376 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 538-32-9 ]

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

Application In Synthesis of [ 538-32-9 ]

* 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 [ 538-32-9 ]

[ 538-32-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 381-98-6 ]
  • [ 538-32-9 ]
  • [ 90715-77-8 ]
  • 2
  • [ 381-98-6 ]
  • [ 538-32-9 ]
  • [ 90715-83-6 ]
  • 3
  • [ 57310-39-1 ]
  • [ 538-32-9 ]
  • [ 28643-35-8 ]
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Technical Information

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