Home Cart 0 Sign in  

[ CAS No. 5221-62-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5221-62-5
Chemical Structure| 5221-62-5
Structure of 5221-62-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 5221-62-5 ]

Related Doc. of [ 5221-62-5 ]

Alternatived Products of [ 5221-62-5 ]

Product Details of [ 5221-62-5 ]

CAS No. :5221-62-5 MDL No. :MFCD00052817
Formula : C4H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :LJPYJRMMPVFEKR-UHFFFAOYSA-N
M.W : 98.10 Pubchem ID :2777182
Synonyms :

Calculated chemistry of [ 5221-62-5 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 25.6
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) : -7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.86
Log Po/w (XLOGP3) : -0.92
Log Po/w (WLOGP) : -0.63
Log Po/w (MLOGP) : -0.1
Log Po/w (SILICOS-IT) : -0.91
Consensus Log Po/w : -0.34

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.26
Solubility : 180.0 mg/ml ; 1.83 mol/l
Class : Highly soluble
Log S (Ali) : 0.25
Solubility : 173.0 mg/ml ; 1.76 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.07
Solubility : 116.0 mg/ml ; 1.18 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 5221-62-5 ]

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 [ 5221-62-5 ]

* 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 [ 5221-62-5 ]
  • Downstream synthetic route of [ 5221-62-5 ]

[ 5221-62-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 590-28-3 ]
  • [ 2450-71-7 ]
  • [ 5221-62-5 ]
Reference: [1] Patent: WO2018/89951, 2018, A1, . Location in patent: Paragraph 0120
  • 2
  • [ 56620-43-0 ]
  • [ 5221-62-5 ]
Reference: [1] Nippon Kagaku Zasshi, 1956, vol. 77, p. 1411[2] Chem.Abstr., 1959, p. 5112
  • 3
  • [ 590-28-3 ]
  • [ 15430-52-1 ]
  • [ 5221-62-5 ]
Reference: [1] Archiv der Pharmazie und Berichte der Deutschen Pharmazeutischen Gesellschaft, 1966, vol. 299, # 2, p. 107 - 112
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 5221-62-5 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 623-76-7

[ 623-76-7 ]

1,3-Diethylurea

Similarity: 0.81

Chemical Structure| 2078-71-9

[ 2078-71-9 ]

1-(2-Hydroxyethyl)urea

Similarity: 0.71

Chemical Structure| 52338-87-1

[ 52338-87-1 ]

1,3-Bis(3-(dimethylamino)propyl)urea

Similarity: 0.63

Chemical Structure| 598-50-5

[ 598-50-5 ]

1-Methylurea

Similarity: 0.60

Chemical Structure| 96-31-1

[ 96-31-1 ]

1,3-Dimethylurea

Similarity: 0.57

Amides

Chemical Structure| 623-76-7

[ 623-76-7 ]

1,3-Diethylurea

Similarity: 0.81

Chemical Structure| 2078-71-9

[ 2078-71-9 ]

1-(2-Hydroxyethyl)urea

Similarity: 0.71

Chemical Structure| 120-93-4

[ 120-93-4 ]

2-Imidazolidone

Similarity: 0.71

Chemical Structure| 1852-17-1

[ 1852-17-1 ]

Tetrahydro-2(1H)-pyrimidinone

Similarity: 0.65

Chemical Structure| 69332-65-6

[ 69332-65-6 ]

1,3-Dicyclopropylurea

Similarity: 0.65

Ureas

Chemical Structure| 623-76-7

[ 623-76-7 ]

1,3-Diethylurea

Similarity: 0.81

Chemical Structure| 2078-71-9

[ 2078-71-9 ]

1-(2-Hydroxyethyl)urea

Similarity: 0.71

Chemical Structure| 69332-65-6

[ 69332-65-6 ]

1,3-Dicyclopropylurea

Similarity: 0.65

Chemical Structure| 52338-87-1

[ 52338-87-1 ]

1,3-Bis(3-(dimethylamino)propyl)urea

Similarity: 0.63

Chemical Structure| 598-50-5

[ 598-50-5 ]

1-Methylurea

Similarity: 0.60

Amines

Chemical Structure| 623-76-7

[ 623-76-7 ]

1,3-Diethylurea

Similarity: 0.81

Chemical Structure| 2078-71-9

[ 2078-71-9 ]

1-(2-Hydroxyethyl)urea

Similarity: 0.71

Chemical Structure| 69332-65-6

[ 69332-65-6 ]

1,3-Dicyclopropylurea

Similarity: 0.65

Chemical Structure| 52338-87-1

[ 52338-87-1 ]

1,3-Bis(3-(dimethylamino)propyl)urea

Similarity: 0.63

Chemical Structure| 598-50-5

[ 598-50-5 ]

1-Methylurea

Similarity: 0.60