Home Cart 0 Sign in  
X

[ CAS No. 52200-22-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 52200-22-3
Chemical Structure| 52200-22-3
Chemical Structure| 52200-22-3
Structure of 52200-22-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 52200-22-3 ]

Related Doc. of [ 52200-22-3 ]

Alternatived Products of [ 52200-22-3 ]

Product Details of [ 52200-22-3 ]

CAS No. :52200-22-3 MDL No. :MFCD00120337
Formula : C10H10N2OS Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 206.26 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 52200-22-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.91
TPSA : 72.34 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 1.91
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 0.07
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.843 mg/ml ; 0.00409 mol/l
Class : Soluble
Log S (Ali) : -3.05
Solubility : 0.183 mg/ml ; 0.000886 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.91
Solubility : 2.55 mg/ml ; 0.0124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.81

Safety of [ 52200-22-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 52200-22-3 ]

* 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 [ 52200-22-3 ]
  • Downstream synthetic route of [ 52200-22-3 ]

[ 52200-22-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1005737-41-6 ]
  • [ 4637-24-5 ]
  • [ 52200-22-3 ]
Reference: [1] Heterocycles, 2008, vol. 75, # 1, p. 145 - 156
  • 2
  • [ 33898-90-7 ]
  • [ 1188-33-6 ]
  • [ 52200-22-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 12, p. 3266 - 3270
Same Skeleton Products
Historical Records

Pharmaceutical Intermediates of
[ 52200-22-3 ]

Indiplon Related Intermediates

Chemical Structure| 1820-80-0

[ 1820-80-0 ]

1H-Pyrazol-3-amine

Chemical Structure| 16461-94-2

[ 16461-94-2 ]

4-Bromo-1H-pyrazol-3-amine

Chemical Structure| 96219-87-3

[ 96219-87-3 ]

(3-Amino-1H-pyrazol-4-yl)(thiophen-2-yl)methanone

Chemical Structure| 10601-80-6

[ 10601-80-6 ]

Ethyl 3,3-diethoxypropionate

Chemical Structure| 6994-25-8

[ 6994-25-8 ]

Ethyl 3-amino-1H-pyrazole-4-carboxylate

Related Functional Groups of
[ 52200-22-3 ]

Alkenes

Chemical Structure| 912368-67-3

[ 912368-67-3 ]

Potassium (Z)-3-cyano-3-(thiophen-2-yl)acrylate

Similarity: 0.54

Chemical Structure| 1201-93-0

[ 1201-93-0 ]

3-(Dimethylamino)-1-phenyl-2-propen-1-one

Similarity: 0.50

Chemical Structure| 10432-44-7

[ 10432-44-7 ]

2-(1-(Thiophen-2-yl)ethylidene)malononitrile

Similarity: 0.50

Ketones

Chemical Structure| 13669-05-1

[ 13669-05-1 ]

1,4-Di(2-thienyl)-1,4-butanedione

Similarity: 0.68

Chemical Structure| 645411-16-1

[ 645411-16-1 ]

3-(Methylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride

Similarity: 0.65

Chemical Structure| 88-15-3

[ 88-15-3 ]

1-Thiophen-2-yl-ethanone

Similarity: 0.63

Chemical Structure| 69627-02-7

[ 69627-02-7 ]

Thieno[3,2-b]pyridin-7(4H)-one

Similarity: 0.62

Chemical Structure| 4653-08-1

[ 4653-08-1 ]

3-(2-Thenoyl)propionic Acid

Similarity: 0.62

Amines

Chemical Structure| 645411-16-1

[ 645411-16-1 ]

3-(Methylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride

Similarity: 0.65

Chemical Structure| 96219-87-3

[ 96219-87-3 ]

(3-Amino-1H-pyrazol-4-yl)(thiophen-2-yl)methanone

Similarity: 0.59

Chemical Structure| 61627-58-5

[ 61627-58-5 ]

N-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)propionamide

Similarity: 0.57

Chemical Structure| 57021-58-6

[ 57021-58-6 ]

4,5,6,7-Tetrahydrobenzo[b]thiophene-2-carboxamide

Similarity: 0.55

Chemical Structure| 50508-60-6

[ 50508-60-6 ]

(2-Amino-5-ethylthiophen-3-yl)(2-chlorophenyl)methanone

Similarity: 0.54

Nitriles

Chemical Structure| 61627-58-5

[ 61627-58-5 ]

N-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)propionamide

Similarity: 0.57

Chemical Structure| 912368-67-3

[ 912368-67-3 ]

Potassium (Z)-3-cyano-3-(thiophen-2-yl)acrylate

Similarity: 0.54

Chemical Structure| 21512-16-3

[ 21512-16-3 ]

5-Formylthiophene-2-carbonitrile

Similarity: 0.51

Chemical Structure| 24434-84-2

[ 24434-84-2 ]

Benzo[b]thiophene-3-carbonitrile

Similarity: 0.50

Chemical Structure| 10432-44-7

[ 10432-44-7 ]

2-(1-(Thiophen-2-yl)ethylidene)malononitrile

Similarity: 0.50