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[ CAS No. 3289-19-8 ] {[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+
3d Animation Molecule Structure of 3289-19-8
Chemical Structure| 3289-19-8
Chemical Structure| 3289-19-8
Structure of 3289-19-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3289-19-8 ]

CAS No. :3289-19-8 MDL No. :MFCD10698199
Formula : C5H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BVVSUFVLGBJYOR-UHFFFAOYSA-N
M.W : 117.15 Pubchem ID :12434663
Synonyms :

Calculated chemistry of [ 3289-19-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.95
TPSA : 44.48 Ų

Pharmacokinetics

GI absorption : High
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) : -7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : -0.85
Log Po/w (WLOGP) : -0.29
Log Po/w (MLOGP) : -0.64
Log Po/w (SILICOS-IT) : 0.62
Consensus Log Po/w : 0.07

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.04
Solubility : 127.0 mg/ml ; 1.08 mol/l
Class : Highly soluble
Log S (Ali) : 0.4
Solubility : 292.0 mg/ml ; 2.49 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.56
Solubility : 32.3 mg/ml ; 0.275 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 3289-19-8 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 UN#:1993
Hazard Statements:H315-H319-H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3289-19-8 ]

* 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 [ 3289-19-8 ]
  • Downstream synthetic route of [ 3289-19-8 ]

[ 3289-19-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1775-18-4 ]
  • [ 3289-19-8 ]
Reference: [1] Patent: US2016/151535, 2016, A1, . Location in patent: Paragraph 0194
[2] Patent: WO2016/144792, 2016, A1, . Location in patent: Paragraph 00655; 00656
  • 2
  • [ 1028068-08-7 ]
  • [ 3289-19-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 7, p. 3780 - 3790
  • 3
  • [ 3416-57-7 ]
  • [ 107-21-1 ]
  • [ 3289-19-8 ]
Reference: [1] Patent: WO2004/69806, 2004, A2, . Location in patent: Page/Page column 27
  • 4
  • [ 1775-18-4 ]
  • [ 3289-19-8 ]
  • [ 88-99-3 ]
Reference: [1] Biomacromolecules, 2014, vol. 15, # 3, p. 781 - 790
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