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[ CAS No. 872-32-2 ] {[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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 872-32-2
Chemical Structure| 872-32-2
Structure of 872-32-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 872-32-2 ]

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Product Details of [ 872-32-2 ]

CAS No. :872-32-2 MDL No. :MFCD00128806
Formula : C5H9N Boiling Point : No data available
Linear Structure Formula :- InChI Key :CTSZPNIMMLSKDV-UHFFFAOYSA-N
M.W : 83.13 Pubchem ID :70103
Synonyms :

Calculated chemistry of [ 872-32-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.05
TPSA : 12.36 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 0.86
Log Po/w (MLOGP) : 0.62
Log Po/w (SILICOS-IT) : 2.46
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.53
Solubility : 2.43 mg/ml ; 0.0293 mol/l
Class : Very soluble
Log S (Ali) : -1.75
Solubility : 1.47 mg/ml ; 0.0177 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.3
Solubility : 4.2 mg/ml ; 0.0505 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.41

Safety of [ 872-32-2 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 872-32-2 ]

* 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 [ 872-32-2 ]

[ 872-32-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 872-32-2 ]
  • [ 22744-12-3 ]
  • [4-(pyrrolidin-2-ylidene-acetyl)-phenyl]-acetic acid [ No CAS ]
  • 2
  • [ 872-32-2 ]
  • [ 873975-41-8 ]
  • [ 10601-99-7 ]
  • N-(2-azidoethyl)-1-(3-ethynylbenzoyl)-2-methylpyrrolidine-2-carboxamide [ No CAS ]
  • 3
  • [ 872-32-2 ]
  • [ 10601-99-7 ]
  • 3-azidopropyl isocyanide [ No CAS ]
  • N-(3-azidopropyl)-1-(3-ethynylbenzoyl)-2-methylpyrrolidine-2-carboxamide [ No CAS ]
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