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[ CAS No. 29289-13-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 29289-13-2
Chemical Structure| 29289-13-2
Structure of 29289-13-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 29289-13-2 ]

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Product Details of [ 29289-13-2 ]

CAS No. :29289-13-2 MDL No. :MFCD03407391
Formula : C7H8IN Boiling Point : No data available
Linear Structure Formula :- InChI Key :AJTUKWIQLKKRHE-UHFFFAOYSA-N
M.W : 233.05 Pubchem ID :2764000
Synonyms :

Calculated chemistry of [ 29289-13-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.53
TPSA : 26.02 ?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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.223 mg/ml ; 0.000956 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 1.68 mg/ml ; 0.00721 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.0965 mg/ml ; 0.000414 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 29289-13-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 29289-13-2 ]

* 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 [ 29289-13-2 ]

[ 29289-13-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 29289-13-2 ]
  • [ 127-17-3 ]
  • [ 10241-97-1 ]
  • 2
  • [ 29289-13-2 ]
  • [ 3337-66-4 ]
  • 3
  • [ 22121-86-4 ]
  • [ 29289-13-2 ]
  • [ 16382-15-3 ]
  • C12H13NO2 [ No CAS ]
  • 4
  • [ 5683-31-8 ]
  • [ 29289-13-2 ]
  • [ 1399891-33-8 ]
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