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[ CAS No. 42826-42-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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 42826-42-6
Chemical Structure| 42826-42-6
Chemical Structure| 42826-42-6
Structure of 42826-42-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 42826-42-6 ]

CAS No. :42826-42-6 MDL No. :MFCD01310839
Formula : C5H12N2O Boiling Point : -
Linear Structure Formula :- InChI Key :OARJXUPBZNUYBG-UHFFFAOYSA-N
M.W : 116.16 Pubchem ID :545147
Synonyms :

Calculated chemistry of [ 42826-42-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 31.6
TPSA : 55.12 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) : -7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : -0.35
Log Po/w (WLOGP) : 0.02
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : -0.7
Consensus Log Po/w : 0.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.21
Solubility : 72.0 mg/ml ; 0.62 mol/l
Class : Very soluble
Log S (Ali) : -0.35
Solubility : 52.4 mg/ml ; 0.451 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.68
Solubility : 24.4 mg/ml ; 0.21 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.09

Safety of [ 42826-42-6 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P210-P240-P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P370+P378-P403+P233-P501 UN#:1325
Hazard Statements:H228-H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 42826-42-6 ]

* 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 [ 42826-42-6 ]
  • Downstream synthetic route of [ 42826-42-6 ]

[ 42826-42-6 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 75-98-9 ]
  • [ 42826-42-6 ]
Reference: [1] Organic Process Research and Development, 2008, vol. 12, # 4, p. 626 - 631
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 349 - 355
[3] Journal of the Chemical Society - Perkin Transactions 1, 1998, # 22, p. 3685 - 3688
[4] Patent: CN108794427, 2018, A, . Location in patent: Paragraph 0024; 0025
  • 2
  • [ 598-98-1 ]
  • [ 42826-42-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2001, vol. 44, # 8, p. 1268 - 1285
[2] Patent: US6534658, 2003, B1,
[3] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 11, p. 2909 - 2914
[4] European Journal of Organic Chemistry, 2015, vol. 2015, # 1, p. 77 - 80
  • 3
  • [ 3282-30-2 ]
  • [ 42826-42-6 ]
  • [ 40016-17-9 ]
Reference: [1] Organic Syntheses, 2005, vol. 81, p. 254 - 261
  • 4
  • [ 3938-95-2 ]
  • [ 42826-42-6 ]
Reference: [1] Chemische Berichte, 1981, vol. 114, # 2, p. 802 - 807
[2] Justus Liebigs Annalen der Chemie, 1927, vol. 452, p. 10
  • 5
  • [ 3282-30-2 ]
  • [ 42826-42-6 ]
Reference: [1] Chemical Communications, 2008, # 39, p. 4801 - 4803
  • 6
  • [ 1489-89-0 ]
  • [ 42826-42-6 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1992, vol. 69, # 12, p. 163 - 166
  • 7
  • [ 4195-19-1 ]
  • [ 42826-42-6 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1998, # 22, p. 3685 - 3688
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