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[ CAS No. 504-74-5 ] {[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+
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Chemical Structure| 504-74-5
Chemical Structure| 504-74-5
Structure of 504-74-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 504-74-5 ]

CAS No. :504-74-5 MDL No. :MFCD19216513
Formula : C3H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :WRYCSMQKUKOKBP-UHFFFAOYSA-N
M.W : 72.11 Pubchem ID :449488
Synonyms :

Calculated chemistry of [ 504-74-5 ]

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 27.85
TPSA : 24.06 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) : 1.14
Log Po/w (XLOGP3) : -0.76
Log Po/w (WLOGP) : -1.62
Log Po/w (MLOGP) : -0.62
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : -0.22

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.19
Solubility : 112.0 mg/ml ; 1.55 mol/l
Class : Highly soluble
Log S (Ali) : 0.73
Solubility : 389.0 mg/ml ; 5.4 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.67
Solubility : 15.3 mg/ml ; 0.212 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 504-74-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P273-P280-P305+P351+P338-P310 UN#:3267
Hazard Statements:H314-H317-H334-H361-H402 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 504-74-5 ]

* 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 [ 504-74-5 ]
  • Downstream synthetic route of [ 504-74-5 ]

[ 504-74-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 51-46-7 ]
  • [ 504-74-5 ]
  • [ 280-29-5 ]
  • [ 100-97-0 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 13, p. 2154 - 2158
  • 2
  • [ 50-00-0 ]
  • [ 107-15-3 ]
  • [ 504-74-5 ]
YieldReaction ConditionsOperation in experiment
71% With magnesium sulfate; potassium carbonate In chloroform at 20℃; for 18 h; [0044] Procedure for preparation of imidazolidine: Ethyl enediamine (1 g, 16.6 mmol) was added to a suspension of paraformaldehyde (0.49 g 16.6 mmol), K2CO3 (8.0 g, 58.3 mmol) and MgSO i (7.0 g, 5S.8 mmol) in CHC1:,(3O mL)under argon at room temperature. After stining for 18 h, the mixture was filtered, evaporated and purified by column chromatography on neutral alumina, eluting with CHCl3-MeOH (2:8), to give the imidazolidine (71 percent).
Reference: [1] Patent: WO2008/83038, 2008, A1, . Location in patent: Page/Page column 25
[2] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1987, p. 1695 - 1700
[3] Synthesis, 1998, # 10, p. 1463 - 1466
  • 3
  • [ 51-46-7 ]
  • [ 504-74-5 ]
  • [ 280-29-5 ]
  • [ 100-97-0 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 13, p. 2154 - 2158
  • 4
  • [ 1367520-68-0 ]
  • [ 107-15-3 ]
  • [ 504-74-5 ]
  • [ 1367903-87-4 ]
Reference: [1] Synthetic Communications, 2012, vol. 42, # 8, p. 1200 - 1210
  • 5
  • [ 50-00-0 ]
  • [ 18299-54-2 ]
  • [ 504-74-5 ]
Reference: [1] Makromolekulare Chemie, 1955, vol. 17, p. 77,105
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