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[ CAS No. 4741-99-5 ] {[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+
Chemical Structure| 4741-99-5
Chemical Structure| 4741-99-5
Structure of 4741-99-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 4741-99-5 ]

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Product Details of [ 4741-99-5 ]

CAS No. :4741-99-5 MDL No. :MFCD00008174
Formula : C7H20N4 Boiling Point : -
Linear Structure Formula :- InChI Key :UWMHHZFHBCYGCV-UHFFFAOYSA-N
M.W : 160.26 Pubchem ID :78479
Synonyms :

Calculated chemistry of [ 4741-99-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 4.0
Molar Refractivity : 46.78
TPSA : 76.1 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) : -8.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : -2.16
Log Po/w (WLOGP) : -1.53
Log Po/w (MLOGP) : -0.77
Log Po/w (SILICOS-IT) : -0.65
Consensus Log Po/w : -0.7

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.06
Solubility : 1820.0 mg/ml ; 11.4 mol/l
Class : Highly soluble
Log S (Ali) : 1.09
Solubility : 1980.0 mg/ml ; 12.4 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.09
Solubility : 1.31 mg/ml ; 0.00817 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.46

Safety of [ 4741-99-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4741-99-5 ]

* 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 [ 4741-99-5 ]
  • Downstream synthetic route of [ 4741-99-5 ]

[ 4741-99-5 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 4741-99-5 ]
  • [ 295-37-4 ]
Reference: [1] Synthetic Communications, 2006, vol. 36, # 21, p. 3271 - 3282
[2] Synthetic Communications, 2006, vol. 36, # 21, p. 3271 - 3282
[3] Synthetic Communications, 2006, vol. 36, # 21, p. 3271 - 3282
[4] Tetrahedron, 2003, vol. 59, # 25, p. 4573 - 4579
[5] Tetrahedron, 2003, vol. 59, # 25, p. 4573 - 4579
[6] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1987, vol. 36, # 2, p. 372 - 376[7] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1987, # 2, p. 413 - 417
  • 2
  • [ 4741-99-5 ]
  • [ 109-64-8 ]
  • [ 295-37-4 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1937, vol. 56, p. 343,347
[2] Inorg. Chem., 1963, vol. 4, p. 1102,1107
  • 3
  • [ 64-17-5 ]
  • [ 107-15-3 ]
  • [ 109-64-8 ]
  • [ 295-37-4 ]
  • [ 4741-99-5 ]
  • [ 62708-55-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1936, vol. 55, p. 835[2] Recueil des Travaux Chimiques des Pays-Bas, 1937, vol. 56, p. 345
  • 4
  • [ 596820-91-6 ]
  • [ 4741-99-5 ]
Reference: [1] Tetrahedron, 2003, vol. 59, # 25, p. 4573 - 4579
  • 5
  • [ 6780-13-8 ]
  • [ 109-64-8 ]
  • [ 4741-99-5 ]
Reference: [1] Patent: US2003/13772, 2003, A1,
[2] Patent: US2005/85555, 2005, A1,
  • 6
  • [ 107-15-3 ]
  • [ 109-64-8 ]
  • [ 4741-99-5 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1987, vol. 36, # 2, p. 372 - 376[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1987, # 2, p. 413 - 417
[3] Helvetica Chimica Acta, 1944, vol. 27, p. 1405
[4] Recueil des Travaux Chimiques des Pays-Bas, 1936, vol. 55, p. 835[5] Recueil des Travaux Chimiques des Pays-Bas, 1937, vol. 56, p. 345
[6] Journal of medicinal chemistry, 1971, vol. 14, # 11, p. 1042 - 1047
[7] Helvetica Chimica Acta, 1982, vol. 65, # 1, p. 162 - 169
  • 7
  • [ 151-56-4 ]
  • [ 109-76-2 ]
  • [ 4741-99-5 ]
Reference: [1] Journal of medicinal chemistry, 1971, vol. 14, # 11, p. 1042 - 1047
  • 8
  • [ 64-17-5 ]
  • [ 107-15-3 ]
  • [ 109-64-8 ]
  • [ 295-37-4 ]
  • [ 4741-99-5 ]
  • [ 62708-55-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1936, vol. 55, p. 835[2] Recueil des Travaux Chimiques des Pays-Bas, 1937, vol. 56, p. 345
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