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[ CAS No. 4318-37-0 ] {[proInfo.proName]}

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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 4318-37-0
Chemical Structure| 4318-37-0
Chemical Structure| 4318-37-0
Structure of 4318-37-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4318-37-0 ]

CAS No. :4318-37-0 MDL No. :MFCD00059810
Formula : C6H14N2 Boiling Point : -
Linear Structure Formula :- InChI Key :FXHRAKUEZPSMLJ-UHFFFAOYSA-N
M.W : 114.19 Pubchem ID :228349
Synonyms :

Calculated chemistry of [ 4318-37-0 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.37
TPSA : 15.27 Ų

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) : -7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : -0.4
Log Po/w (WLOGP) : -0.85
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.84
Consensus Log Po/w : 0.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.3
Solubility : 57.8 mg/ml ; 0.506 mol/l
Class : Very soluble
Log S (Ali) : 0.54
Solubility : 399.0 mg/ml ; 3.49 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.99
Solubility : 11.8 mg/ml ; 0.103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 4318-37-0 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P501-P270-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338-P310-P403+P235-P405 UN#:2920
Hazard Statements:H302-H314-H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4318-37-0 ]

* 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 [ 4318-37-0 ]
  • Downstream synthetic route of [ 4318-37-0 ]

[ 4318-37-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 5441-40-7 ]
  • [ 4318-37-0 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 5805
  • 2
  • [ 41999-70-6 ]
  • [ 4318-37-0 ]
Reference: [1] Yakugaku Zasshi, 1959, vol. 79, p. 153,156[2] Chem.Abstr., 1959, p. 13163
  • 3
  • [ 33759-44-3 ]
  • [ 4318-37-0 ]
Reference: [1] Yakugaku Zasshi, 1959, vol. 79, p. 153,156[2] Chem.Abstr., 1959, p. 13163
  • 4
  • [ 34508-82-2 ]
  • [ 4318-37-0 ]
Reference: [1] Yakugaku Zasshi, 1959, vol. 79, p. 153,156[2] Chem.Abstr., 1959, p. 13163
  • 5
  • [ 4318-37-0 ]
  • [ 935693-62-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 24, p. 7950 - 7953
[2] Journal of Medicinal Chemistry, 2010, vol. 53, # 15, p. 5844 - 5857
[3] MedChemComm, 2017, vol. 8, # 5, p. 1069 - 1092
  • 6
  • [ 4318-37-0 ]
  • [ 935693-62-2 ]
Reference: [1] Patent: WO2018/5799, 2018, A1, . Location in patent: Page/Page column 46
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