Home Cart 0 Sign in  
X

[ CAS No. 76263-11-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 76263-11-1
Chemical Structure| 76263-11-1
Chemical Structure| 76263-11-1
Structure of 76263-11-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 76263-11-1 ]

Related Doc. of [ 76263-11-1 ]

Alternatived Products of [ 76263-11-1 ]
Product Citations

Product Details of [ 76263-11-1 ]

CAS No. :76263-11-1 MDL No. :MFCD08689777
Formula : C10H14N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :NNEBHSVVRNIDMV-UHFFFAOYSA-N
M.W : 226.30 Pubchem ID :12686067
Synonyms :

Calculated chemistry of [ 76263-11-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.6
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.66
TPSA : 93.45 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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 1.72
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 1.1 mg/ml ; 0.00487 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.145 mg/ml ; 0.000639 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.3
Solubility : 1.13 mg/ml ; 0.00498 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.41

Safety of [ 76263-11-1 ]

Signal Word:Warning Class:
Precautionary Statements:P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 76263-11-1 ]

* 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.

  • Downstream synthetic route of [ 76263-11-1 ]

[ 76263-11-1 ] Synthesis Path-Downstream   1~37

  • 2
  • [ 30132-23-1 ]
  • [ 17356-08-0 ]
  • [ 76263-11-1 ]
YieldReaction ConditionsOperation in experiment
91.3% In ethanol; at 20℃; for 48.0h; To a solution of thiourine (15 g, 0.197 mol) in ethanol (400 mL) is added 3-Bromo-2-oxo-cyclohexanecarboxylic acid ethyl ester (44.7 g, 0.179 mol) dropwise. After stirred at room temperature for 2 days, the reaction mixture is poured into ice, basified with 5N NaOH. Solid is formed when the mixture is basic. Filtration gave a solid product, dried under vacuum (37 g, 91.3 % yield).
  • 9
  • [ 76263-11-1 ]
  • [ 405071-50-3 ]
  • 10
  • [ 76263-11-1 ]
  • [ 882490-45-1 ]
  • 11
  • [ 76263-11-1 ]
  • [ 882490-30-4 ]
  • 12
  • [ 76263-11-1 ]
  • [ 882490-29-1 ]
  • 13
  • [ 76263-11-1 ]
  • [ 882490-28-0 ]
  • 14
  • [ 76263-11-1 ]
  • [ 882490-17-7 ]
  • 15
  • [ 76263-11-1 ]
  • [ 882490-31-5 ]
  • 16
  • [ 76263-11-1 ]
  • [ 882490-36-0 ]
  • 17
  • [ 76263-11-1 ]
  • (S)-4-((diphenylphosphino)methyl)-4,5,6,7-tetrahydrobenzo[d]thiazole borane adduct [ No CAS ]
  • 18
  • [ 76263-11-1 ]
  • [ 882490-37-1 ]
  • 19
  • [ 76263-11-1 ]
  • [ 882490-20-2 ]
  • 20
  • [ 76263-11-1 ]
  • [ 882490-26-8 ]
  • 21
  • [ 76263-11-1 ]
  • (S)-4-((di-o-tolylphosphino)methyl)-4,5,6,7-tetrahydrobenzo[d]thiazole borane adduct [ No CAS ]
  • 22
  • [ 76263-11-1 ]
  • [ 882490-35-9 ]
  • 23
  • [ 76263-11-1 ]
  • (S)-4-((diphenylphosphino)methyl)-2-phenyl-4,5,6,7-tetrahydrobenzo[d]thiazole borane adduct [ No CAS ]
  • 24
  • [ 76263-11-1 ]
  • (S)-4-((di-o-tolylphosphino)methyl)-2-phenyl-4,5,6,7-tetrahydrobenzo[d]thiazole borane adduct [ No CAS ]
  • 25
  • [ 76263-11-1 ]
  • ethyl (S,Z)-2-(4-methylphenylsulfonamido)-3-tosyl-2,3,4,5,6,7-hexahydrobenzo[d]thiazole-4-carboxylate [ No CAS ]
  • 27
  • [ 76263-11-1 ]
  • 4-(aminomethyl)-4,5,5,6-tetrahydrobenzo[d]thiazol-2-amine [ No CAS ]
  • 28
  • [ 76263-11-1 ]
  • 4-azidomethyl-4,5,6,7-tetrahydro-benzothiazol-2-ylamine [ No CAS ]
  • 29
  • [ 76263-11-1 ]
  • [ 405071-51-4 ]
  • 30
  • [ 76263-11-1 ]
  • <i>N</i>-(4-hydroxymethyl-4,5,6,7-tetrahydro-benzothiazol-2-yl)-4-methyl-benzenesulfonamide [ No CAS ]
  • 31
  • [ 76263-11-1 ]
  • [ 729590-69-6 ]
YieldReaction ConditionsOperation in experiment
33.1% To a solution of CuS04 11.6g, 72.7 mmol) and sulfuric acid (139 mL) in water (324 mL) is added 2-AMINO-4, 5,6, 7- tetrahydro-benzothiazole-4-carboxylic acid ethyl ester (11.3 g, 50 mmol) and a solution of sodium bromide (10.3 g, 100 mmol) in water (46 mL) at-10 oC. Then a solution of sodium nitrite (6 g, 87 mmol) in water (46 mL) is added beneath the reaction mixture surface via a TFE tubing connected at the tip of the additional funnel. After addition, the reaction mixture is warmed to room temperature. The reaction mixture is extracted with ether, combined organic layers are washed with water and brine, dried over sodium sulfate. Column chromatography on silica gel gave the title compound (4.8g, 33.1% yield).
  • 32
  • [ 24424-99-5 ]
  • [ 76263-11-1 ]
  • [ 1369897-34-6 ]
  • 33
  • [ 76263-11-1 ]
  • [ 1190389-25-3 ]
  • 34
  • [ 76263-11-1 ]
  • [ 1190389-26-4 ]
  • 35
  • [ 76263-11-1 ]
  • [ 1558057-83-2 ]
  • 36
  • [ 76263-11-1 ]
  • [ 1558057-84-3 ]
  • 37
  • [ 76263-11-1 ]
  • [ 1190391-84-4 ]
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 76263-11-1 ]

Esters

Chemical Structure| 1019108-35-0

[ 1019108-35-0 ]

Ethyl 2-amino-5,6-dihydro-4H-cyclopenta[d]thiazole-4-carboxylate

Similarity: 1.00

Chemical Structure| 40440-22-0

[ 40440-22-0 ]

Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[d]thiazole-4-carboxylate hydrochloride

Similarity: 0.99

Chemical Structure| 134136-00-8

[ 134136-00-8 ]

Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[d]thiazole-6-carboxylate

Similarity: 0.95

Chemical Structure| 134136-02-0

[ 134136-02-0 ]

Methyl 2-amino-4,5,6,7-tetrahydrobenzo[d]thiazole-6-carboxylate

Similarity: 0.92

Chemical Structure| 412311-88-7

[ 412311-88-7 ]

Ethyl 2-(2-aminothiazol-4-yl)butanoate

Similarity: 0.84

Amines

Chemical Structure| 1019108-35-0

[ 1019108-35-0 ]

Ethyl 2-amino-5,6-dihydro-4H-cyclopenta[d]thiazole-4-carboxylate

Similarity: 1.00

Chemical Structure| 40440-22-0

[ 40440-22-0 ]

Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[d]thiazole-4-carboxylate hydrochloride

Similarity: 0.99

Chemical Structure| 134136-00-8

[ 134136-00-8 ]

Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[d]thiazole-6-carboxylate

Similarity: 0.95

Chemical Structure| 134136-02-0

[ 134136-02-0 ]

Methyl 2-amino-4,5,6,7-tetrahydrobenzo[d]thiazole-6-carboxylate

Similarity: 0.92

Chemical Structure| 40440-23-1

[ 40440-23-1 ]

2-Amino-4,5,6,7-tetrahydrobenzo[d]thiazole-4-carboxylic acid

Similarity: 0.92

Related Parent Nucleus of
[ 76263-11-1 ]

Other Aromatic Heterocycles

Chemical Structure| 1019108-35-0

[ 1019108-35-0 ]

Ethyl 2-amino-5,6-dihydro-4H-cyclopenta[d]thiazole-4-carboxylate

Similarity: 1.00

Chemical Structure| 40440-22-0

[ 40440-22-0 ]

Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[d]thiazole-4-carboxylate hydrochloride

Similarity: 0.99

Chemical Structure| 134136-00-8

[ 134136-00-8 ]

Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[d]thiazole-6-carboxylate

Similarity: 0.95

Chemical Structure| 134136-02-0

[ 134136-02-0 ]

Methyl 2-amino-4,5,6,7-tetrahydrobenzo[d]thiazole-6-carboxylate

Similarity: 0.92

Chemical Structure| 40440-23-1

[ 40440-23-1 ]

2-Amino-4,5,6,7-tetrahydrobenzo[d]thiazole-4-carboxylic acid

Similarity: 0.92