Home Cart 0 Sign in  

[ CAS No. 4565-29-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4565-29-1
Chemical Structure| 4565-29-1
Structure of 4565-29-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 4565-29-1 ]

Related Doc. of [ 4565-29-1 ]

Alternatived Products of [ 4565-29-1 ]

Product Details of [ 4565-29-1 ]

CAS No. :4565-29-1 MDL No. :MFCD00509280
Formula : C7H6O2S Boiling Point : -
Linear Structure Formula :- InChI Key :ISGDPVVLVWQENT-UHFFFAOYSA-N
M.W : 154.19 Pubchem ID :2794713
Synonyms :

Calculated chemistry of [ 4565-29-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.9
TPSA : 62.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 1.42
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 0.08
Log Po/w (SILICOS-IT) : 2.95
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 1.82 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (Ali) : -2.33
Solubility : 0.713 mg/ml ; 0.00463 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.94
Solubility : 1.79 mg/ml ; 0.0116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 4565-29-1 ]

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 [ 4565-29-1 ]

* 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 [ 4565-29-1 ]
  • Downstream synthetic route of [ 4565-29-1 ]

[ 4565-29-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 104208-17-5 ]
  • [ 4565-29-1 ]
Reference: [1] Tetrahedron, 1985, vol. 41, # 18, p. 3803 - 3812
  • 2
  • [ 88-15-3 ]
  • [ 4565-29-1 ]
Reference: [1] Tetrahedron, 1985, vol. 41, # 18, p. 3803 - 3812
  • 3
  • [ 5916-12-1 ]
  • [ 4565-29-1 ]
Reference: [1] Tetrahedron, 1985, vol. 41, # 18, p. 3803 - 3812
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 4565-29-1 ]

Aldehydes

Chemical Structure| 13679-70-4

[ 13679-70-4 ]

5-Methylthiophene-2-carbaldehyde

Similarity: 0.78

Chemical Structure| 98-03-3

[ 98-03-3 ]

Thiophene-2-carbaldehyde

Similarity: 0.76

Chemical Structure| 5834-16-2

[ 5834-16-2 ]

3-Methyl-2-thiophenecarboxaldehyde

Similarity: 0.72

Chemical Structure| 3541-37-5

[ 3541-37-5 ]

Benzo[b]thiophene-2-carbaldehyde

Similarity: 0.71

Chemical Structure| 852619-28-4

[ 852619-28-4 ]

1-(5-Bromothiophen-2-yl)-2,2-dihydroxyethan-1-one

Similarity: 0.69

Ketones

Chemical Structure| 88-15-3

[ 88-15-3 ]

1-Thiophen-2-yl-ethanone

Similarity: 0.98

Chemical Structure| 13669-05-1

[ 13669-05-1 ]

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

Similarity: 0.87

Chemical Structure| 22720-75-8

[ 22720-75-8 ]

2-Acetylbenzothiophene

Similarity: 0.80

Chemical Structure| 34730-20-6

[ 34730-20-6 ]

1-(4-Chlorothiophen-2-yl)ethanone

Similarity: 0.77

Chemical Structure| 4653-08-1

[ 4653-08-1 ]

3-(2-Thenoyl)propionic Acid

Similarity: 0.77