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[ CAS No. 6670-13-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6670-13-9
Chemical Structure| 6670-13-9
Structure of 6670-13-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6670-13-9 ]

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Product Citations

Product Details of [ 6670-13-9 ]

CAS No. :6670-13-9 MDL No. :MFCD00022414
Formula : C15H11NOS Boiling Point : No data available
Linear Structure Formula :- InChI Key :NYQSTRUSYDZNHC-UHFFFAOYSA-N
M.W : 253.32 Pubchem ID :853676
Synonyms :

Calculated chemistry of [ 6670-13-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.76
TPSA : 61.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.73
Log Po/w (XLOGP3) : 3.59
Log Po/w (WLOGP) : 4.67
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 5.55
Consensus Log Po/w : 3.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.24
Solubility : 0.0146 mg/ml ; 0.0000577 mol/l
Class : Moderately soluble
Log S (Ali) : -4.56
Solubility : 0.00701 mg/ml ; 0.0000277 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.39
Solubility : 0.000104 mg/ml ; 0.000000409 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.9

Safety of [ 6670-13-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501 UN#:
Hazard Statements:H302+H312+H332-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6670-13-9 ]

* 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 [ 6670-13-9 ]

[ 6670-13-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 694-05-3 ]
  • [ 91-21-4 ]
  • [ 38521-46-9 ]
  • [ 61607-68-9 ]
  • [ 34803-66-2 ]
  • C23H19BrNO2Pol [ No CAS ]
  • [ 20980-22-7 ]
  • [ 40481-13-8 ]
  • [ 6325-91-3 ]
  • [ 38026-46-9 ]
  • [ 37052-78-1 ]
  • [ 2637-37-8 ]
  • [ 64415-07-2 ]
  • [ 57658-36-3 ]
  • [ 34272-64-5 ]
  • [ 29490-19-5 ]
  • [ 24854-43-1 ]
  • [ 2252-63-3 ]
  • [ 6670-13-9 ]
  • [ 131242-36-9 ]
  • [ 35071-17-1 ]
  • [ 13906-09-7 ]
  • [ 2349-58-8 ]
  • [ 6640-24-0 ]
  • [ 51639-48-6 ]
  • C28H27N2O2Pol [ No CAS ]
  • C27H22N3O2PolS [ No CAS ]
  • C26H23N4O2PolS [ No CAS ]
  • C26H22N3O2PolS2 [ No CAS ]
  • C28H24N3O2PolS [ No CAS ]
  • C32H25N2O2PolS [ No CAS ]
  • C29H23N2O4PolS [ No CAS ]
  • C28H29N6O2PolS [ No CAS ]
  • C32H29N2O2Pol [ No CAS ]
  • C26H22N5O4PolS [ No CAS ]
  • C32H31N4O2Pol [ No CAS ]
  • C31H30N5O2Pol [ No CAS ]
  • C31H26N3O3PolS [ No CAS ]
  • C31H24N3O3PolS [ No CAS ]
  • C29H25N2O4PolS2 [ No CAS ]
  • C33H31FN3O2Pol [ No CAS ]
  • C30H26N3O5PolS [ No CAS ]
  • C30H23N4O4PolS [ No CAS ]
  • C35H32N3O2Pol [ No CAS ]
  • C33H31ClN3O2Pol [ No CAS ]
  • C38H29N2O3PolS [ No CAS ]
  • C33H24F3N2O2PolS [ No CAS ]
  • C35H34N3O3Pol [ No CAS ]
  • C38H30N3O2PolS [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; for 20h;Combinatorial reaction / High throughput screening (HTS); Each resin from Step 3 was distributed into 24 fritted syringes (Torvig, 50 mg each, 50 mumol), for a total of 96 syringes, and was swelled in NMP (1 mL) for 30 min. The solvent was removed by filtration. Twenty-four solutions of the building blocks listed below (10 mmol each) and DIBA (3.5 mL, 20 mmol) in NMP (10 mL) were prepared. 3 mL of the 24 solutions was added to the 24 syringes for each resin from Step 3, accordingly. The suspensions were then shaken for 20 h on a Titer Plate Shaker. The reaction mixture was filtered and washed 5 times with methylene chloride (5 mL), 3 times with THF (5 mL), 3 times THF/H2O (3/1 v/v, 5 mL), and 3 times with THF (5 mL). The resins were then dried overnight under vacuum.
  • 2
  • [ 694-05-3 ]
  • [ 91-21-4 ]
  • [ 38521-46-9 ]
  • [ 61607-68-9 ]
  • [ 34803-66-2 ]
  • C22H18BrN2O2Pol [ No CAS ]
  • [ 20980-22-7 ]
  • [ 40481-13-8 ]
  • [ 6325-91-3 ]
  • [ 38026-46-9 ]
  • [ 37052-78-1 ]
  • [ 2637-37-8 ]
  • [ 64415-07-2 ]
  • [ 57658-36-3 ]
  • [ 34272-64-5 ]
  • [ 29490-19-5 ]
  • [ 24854-43-1 ]
  • [ 2252-63-3 ]
  • [ 6670-13-9 ]
  • [ 131242-36-9 ]
  • [ 35071-17-1 ]
  • [ 13906-09-7 ]
  • [ 2349-58-8 ]
  • [ 6640-24-0 ]
  • [ 51639-48-6 ]
  • C27H26N3O2Pol [ No CAS ]
  • C26H21N4O2PolS [ No CAS ]
  • C25H22N5O2PolS [ No CAS ]
  • C25H21N4O2PolS2 [ No CAS ]
  • C27H23N4O2PolS [ No CAS ]
  • C31H24N3O2PolS [ No CAS ]
  • C28H22N3O4PolS [ No CAS ]
  • C27H28N7O2PolS [ No CAS ]
  • C31H28N3O2Pol [ No CAS ]
  • C25H21N6O4PolS [ No CAS ]
  • C31H30N5O2Pol [ No CAS ]
  • C30H25N4O3PolS [ No CAS ]
  • C30H29N6O2Pol [ No CAS ]
  • C30H23N4O3PolS [ No CAS ]
  • C32H30ClN4O2Pol [ No CAS ]
  • C29H22N5O4PolS [ No CAS ]
  • C28H24N3O4PolS2 [ No CAS ]
  • C29H25N4O5PolS [ No CAS ]
  • C32H30FN4O2Pol [ No CAS ]
  • C34H31N4O2Pol [ No CAS ]
  • C34H33N4O3Pol [ No CAS ]
  • C32H23F3N3O2PolS [ No CAS ]
  • C37H28N3O3PolS [ No CAS ]
  • C37H29N4O2PolS [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; for 20h;Combinatorial reaction / High throughput screening (HTS); Each resin from Step 3 was distributed into 24 fritted syringes (Torvig, 50 mg each, 50 mumol), for a total of 96 syringes, and was swelled in NMP (1 mL) for 30 min. The solvent was removed by filtration. Twenty-four solutions of the building blocks listed below (10 mmol each) and DIBA (3.5 mL, 20 mmol) in NMP (10 mL) were prepared. 3 mL of the 24 solutions was added to the 24 syringes for each resin from Step 3, accordingly. The suspensions were then shaken for 20 h on a Titer Plate Shaker. The reaction mixture was filtered and washed 5 times with methylene chloride (5 mL), 3 times with THF (5 mL), 3 times THF/H2O (3/1 v/v, 5 mL), and 3 times with THF (5 mL). The resins were then dried overnight under vacuum.
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Technical Information

? Acyl Group Substitution ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Mannich Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Nucleophilicity of Sulfur Compounds ? Oxidation States of Sulfur Compounds ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Preparation of Phosphorus and Sulfur Ylides ? Prins Reaction ? Ramberg-B?cklund Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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