Home Cart 0 Sign in  

[ CAS No. 80567-66-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 80567-66-4
Chemical Structure| 80567-66-4
Structure of 80567-66-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 80567-66-4 ]

Related Doc. of [ 80567-66-4 ]

Alternatived Products of [ 80567-66-4 ]

Product Details of [ 80567-66-4 ]

CAS No. :80567-66-4 MDL No. :MFCD09748564
Formula : C8H7NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :BOKIESUSRKISCV-UHFFFAOYSA-N
M.W : 181.21 Pubchem ID :12770878
Synonyms :

Calculated chemistry of [ 80567-66-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.94
TPSA : 70.33 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) : 1.78
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.6
Log Po/w (MLOGP) : 1.03
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.584 mg/ml ; 0.00322 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.329 mg/ml ; 0.00182 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.18 mg/ml ; 0.000991 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 80567-66-4 ]

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

Application In Synthesis of [ 80567-66-4 ]

* 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.

  • Downstream synthetic route of [ 80567-66-4 ]

[ 80567-66-4 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 80567-66-4 ]
  • [ 75-36-5 ]
  • [ 662111-32-2 ]
YieldReaction ConditionsOperation in experiment
83% With aluminum (III) chloride In dichloromethane
With aluminum (III) chloride In dichloromethane at 5 - 20℃; for 2h; 5.i Example 5; 4-hydroxy-7-((1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexyl]amino}ethyl)-1,3-benzothiazol-2(3H)-one formate; (i) 7-acetyl-4-methoxy-1,3-benzothiazol-2(3H)-one A solution of 4-methoxy-1, 3-benzothiazol-2 (3H) -one (DE 3017977 A1) (1.92g) in dry [DICHLOROMETHANE] (50ml) was [COOLED TO ~5C] under nitrogen. Acetyl chloride (1. [43MOI)] and aluminium chloride (3.43g) were added in one portion, and stirred for 2h at RT. The reaction was quenched carefully with water, followed by addition of 2N HCI and dichloromethane. The aqueous layer was extracted with [DICHLOROMETHANE,] and the combined organic layers were washed with brine and dried (Na2SO4) and evaporated in vacuo to give the title compound (1.92g). LCMS RT=2.50min
  • 2
  • [ 80567-66-4 ]
  • [ 662111-35-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: aluminum (III) chloride / dichloromethane 2: hydrogen bromide / water / Reflux 3: N-ethyl-N,N-diisopropylamine / 1-methyl-pyrrolidin-2-one / 65 °C 4: phenyltrimethylammonium tribromide / tetrahydrofuran / 65 °C
  • 3
  • [ 80567-66-4 ]
  • [ 662111-36-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: aluminum (III) chloride / dichloromethane 2: hydrogen bromide / water / Reflux 3: N-ethyl-N,N-diisopropylamine / 1-methyl-pyrrolidin-2-one / 65 °C 4: phenyltrimethylammonium tribromide / tetrahydrofuran / 65 °C 5: borane-THF; (1R,2S)-1-Amino-2-indanol
  • 4
  • [ 80567-66-4 ]
  • [ 928627-62-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: aluminum (III) chloride / dichloromethane 2: hydrogen bromide / water / Reflux 3: N-ethyl-N,N-diisopropylamine / 1-methyl-pyrrolidin-2-one / 65 °C 4: phenyltrimethylammonium tribromide / tetrahydrofuran / 65 °C 5: borane-THF; (1R,2S)-1-Amino-2-indanol 6: sodium azide; sodium iodide / dimethyl sulfoxide / 65 °C
  • 5
  • [ 80567-66-4 ]
  • 7-[(1R)-2-amino-1-hydroxyethyl]-4-hydroxy-1,3-benzothiazol-2(3H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: aluminum (III) chloride / dichloromethane 2: hydrogen bromide / water / Reflux 3: N-ethyl-N,N-diisopropylamine / 1-methyl-pyrrolidin-2-one / 65 °C 4: phenyltrimethylammonium tribromide / tetrahydrofuran / 65 °C 5: borane-THF; (1R,2S)-1-Amino-2-indanol 6: sodium azide; sodium iodide / dimethyl sulfoxide / 65 °C 7: palladium on carbon; hydrogen / ethanol
  • 6
  • [ 80567-66-4 ]
  • N-butyl-N-(2-[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-2,3-dihydro-1,3-benzothiazol-7-yl)ethyl]amino}ethyl)-3-(2-phenylethoxy)propanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1: aluminum (III) chloride / dichloromethane 2: hydrogen bromide / water / Reflux 3: N-ethyl-N,N-diisopropylamine / 1-methyl-pyrrolidin-2-one / 65 °C 4: phenyltrimethylammonium tribromide / tetrahydrofuran / 65 °C 5: borane-THF; (1R,2S)-1-Amino-2-indanol 6: sodium azide; sodium iodide / dimethyl sulfoxide / 65 °C 7: palladium on carbon; hydrogen / ethanol 8: sodium cyanoborohydride; acetic acid / methanol
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 80567-66-4 ]

Ethers

Chemical Structure| 15193-51-8

[ 15193-51-8 ]

5-Methoxybenzo[d]thiazol-2(3H)-one

Similarity: 0.85

Chemical Structure| 2182-73-2

[ 2182-73-2 ]

6-Methoxybenzo[d]thiazole-2(3H)-thione

Similarity: 0.72

Chemical Structure| 54346-87-1

[ 54346-87-1 ]

5-Methoxybenzo[d]thiazol-2-amine

Similarity: 0.58

Chemical Structure| 6294-52-6

[ 6294-52-6 ]

5,6-Dimethoxybenzo[d]thiazol-2-amine

Similarity: 0.58

Chemical Structure| 58249-69-7

[ 58249-69-7 ]

5,6-Dimethoxybenzo[d]thiazole

Similarity: 0.58

Amides

Chemical Structure| 15193-51-8

[ 15193-51-8 ]

5-Methoxybenzo[d]thiazol-2(3H)-one

Similarity: 0.85

Chemical Structure| 2182-73-2

[ 2182-73-2 ]

6-Methoxybenzo[d]thiazole-2(3H)-thione

Similarity: 0.72

Chemical Structure| 934-34-9

[ 934-34-9 ]

Benzothiazolone

Similarity: 0.71

Chemical Structure| 56354-98-4

[ 56354-98-4 ]

6-Aminobenzo[d]thiazol-2(3H)-one

Similarity: 0.71

Chemical Structure| 63754-96-1

[ 63754-96-1 ]

6-Fluorobenzo[d]thiazol-2(3H)-one

Similarity: 0.70

Thioesters

Chemical Structure| 15193-51-8

[ 15193-51-8 ]

5-Methoxybenzo[d]thiazol-2(3H)-one

Similarity: 0.85

Chemical Structure| 934-34-9

[ 934-34-9 ]

Benzothiazolone

Similarity: 0.71

Chemical Structure| 56354-98-4

[ 56354-98-4 ]

6-Aminobenzo[d]thiazol-2(3H)-one

Similarity: 0.71

Chemical Structure| 63754-96-1

[ 63754-96-1 ]

6-Fluorobenzo[d]thiazol-2(3H)-one

Similarity: 0.70

Chemical Structure| 80416-76-8

[ 80416-76-8 ]

7-Chlorobenzo[d]thiazol-2(3H)-one

Similarity: 0.68