Home Cart 0 Sign in  

[ CAS No. 5918-93-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5918-93-4
Chemical Structure| 5918-93-4
Structure of 5918-93-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 5918-93-4 ]

Related Doc. of [ 5918-93-4 ]

Alternatived Products of [ 5918-93-4 ]

Product Details of [ 5918-93-4 ]

CAS No. :5918-93-4 MDL No. :MFCD00040252
Formula : C3H4N2O Boiling Point : -
Linear Structure Formula :- InChI Key :AICIYIDUYNFPRY-UHFFFAOYSA-N
M.W : 84.08 Pubchem ID :22208
Synonyms :

Calculated chemistry of [ 5918-93-4 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 21.41
TPSA : 48.65 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) : -7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.63
Log Po/w (XLOGP3) : -0.86
Log Po/w (WLOGP) : -0.3
Log Po/w (MLOGP) : -1.08
Log Po/w (SILICOS-IT) : 1.42
Consensus Log Po/w : -0.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.44
Solubility : 30.8 mg/ml ; 0.366 mol/l
Class : Very soluble
Log S (Ali) : 0.32
Solubility : 175.0 mg/ml ; 2.09 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.03
Solubility : 7.81 mg/ml ; 0.0929 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 5918-93-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5918-93-4 ]

* 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 [ 5918-93-4 ]
  • Downstream synthetic route of [ 5918-93-4 ]

[ 5918-93-4 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 80049-53-2 ]
  • [ 5918-93-4 ]
Reference: [1] Journal of Organic Chemistry, 1982, vol. 47, # 3, p. 474 - 482
[2] Journal of Organic Chemistry, 1996, vol. 61, # 26, p. 9340 - 9343
[3] Organic Letters, 2014, vol. 16, # 20, p. 5386 - 5389
[4] Chemische Berichte, 1892, vol. 25, p. 2362
  • 2
  • [ 39828-47-2 ]
  • [ 5918-93-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 2, p. 255 - 258
[2] Journal of the American Chemical Society, 1932, vol. 54, p. 3413,3417
[3] Nagasaki med. J., 1958, vol. 33, p. 825
[4] Journal of the American Chemical Society, 1946, vol. 68, p. 2350,2353
  • 3
  • [ 461-72-3 ]
  • [ 5918-93-4 ]
Reference: [1] Synlett, 2013, vol. 24, # 18, p. 2443 - 2445
[2] Angewandte Chemie - International Edition, 2018, vol. 57, # 18, p. 5120 - 5123[3] Angew. Chem., 2018, vol. 130, p. 5214 - 5217,4
[4] Tetrahedron, 2008, vol. 64, # 1, p. 204 - 218
[5] Tetrahedron Letters, 1981, vol. 22, # 22, p. 2063 - 2066
  • 4
  • [ 116451-56-0 ]
  • [ 5918-93-4 ]
Reference: [1] Synthesis, 1987, # 12, p. 1058 - 1060
  • 5
  • [ 623-33-6 ]
  • [ 5918-93-4 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 1443
  • 6
  • [ 343864-63-1 ]
  • [ 5918-93-4 ]
Reference: [1] Tetrahedron Letters, 1981, vol. 22, # 26, p. 2431 - 2434
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 5918-93-4 ]

Amides

Chemical Structure| 96-31-1

[ 96-31-1 ]

1,3-Dimethylurea

Similarity: 0.65

Chemical Structure| 598-50-5

[ 598-50-5 ]

1-Methylurea

Similarity: 0.60

Chemical Structure| 632-22-4

[ 632-22-4 ]

1,1,3,3-Tetramethylurea

Similarity: 0.57

Chemical Structure| 623-76-7

[ 623-76-7 ]

1,3-Diethylurea

Similarity: 0.52

Chemical Structure| 140-95-4

[ 140-95-4 ]

N,N'-Bis(hydroxymethyl)urea

Similarity: 0.52