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[ CAS No. 31127-39-6 ]

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 31127-39-6
Chemical Structure| 31127-39-6
Chemical Structure| 31127-39-6
Structure of 31127-39-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 31127-39-6 ]

CAS No. :31127-39-6 MDL No. :MFCD00862517
Formula : C9H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :179.17 g/mol Pubchem ID :-
Synonyms :

Calculated chemistry of [ 31127-39-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.69
TPSA : 51.05 Ų

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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 1.21
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 0.4
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 1.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.99
Solubility : 1.84 mg/ml ; 0.0103 mol/l
Class : Very soluble
Log S (Ali) : -1.88
Solubility : 2.37 mg/ml ; 0.0132 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.95
Solubility : 2.03 mg/ml ; 0.0113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36

Safety of [ 31127-39-6 ]

Signal Word:Danger Class:4.1,6.1
Precautionary Statements:P240-P210-P241-P280-P370+P378-P501-P261-P270-P271-P264-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 UN#:2926
Hazard Statements:H228-H301+H311+H331-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 31127-39-6 ]

* 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 [ 31127-39-6 ]
  • Downstream synthetic route of [ 31127-39-6 ]

[ 31127-39-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 31127-39-6 ]
  • [ 17413-10-4 ]
Reference: [1] Patent: CN108117534, 2018, A, . Location in patent: Paragraph 1180; 1181; 1182
  • 2
  • [ 29668-44-8 ]
  • [ 31127-39-6 ]
YieldReaction ConditionsOperation in experiment
98% With hydroxylamine hydrochloride; sodium hydroxide In ethanol at 80℃; for 4 h; Inert atmosphere General procedure: To a suspension of aldehyde (30/35 mmol) in ethanol (50 mL) was added NH2OH*HCl (2 eq) and NaOH pellets (1.8 eq). The suspension was stirred at 80 C for 4 h and concentrated in vacuo. The crude product was extracted in EtOAc (200 mL). The organic layer was washed with 1 N HCl (2 200 mL), water (4 200 mL), dried (MgSO4) and concentrated in vacuo. If TLC showed impurities, the solid was washed with a minimum of cold Et2O to afford the aldoxime as a white powder.
Reference: [1] European Journal of Medicinal Chemistry, 2016, vol. 108, p. 444 - 454
[2] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 10, p. 1795 - 1799
[3] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 15, p. 3965 - 3970
[4] Bulletin of the Korean Chemical Society, 2012, vol. 33, # 12, p. 4227 - 4230
[5] Advanced Synthesis and Catalysis, 2014, vol. 356, # 5, p. 977 - 981
[6] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 21, p. 5440 - 5448
[7] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 12, p. 2674 - 2677
[8] Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 23-24, p. 3741 - 3747
  • 3
  • [ 124362-47-6 ]
  • [ 31127-39-6 ]
Reference: [1] Patent: CN108117534, 2018, A, . Location in patent: Paragraph 1177; 1178; 1179
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