Home Cart 0 Sign in  
X

[ CAS No. 173089-81-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 173089-81-1
Chemical Structure| 173089-81-1
Chemical Structure| 173089-81-1
Structure of 173089-81-1 * 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 [ 173089-81-1 ]

Related Doc. of [ 173089-81-1 ]

Alternatived Products of [ 173089-81-1 ]
Product Citations

Product Details of [ 173089-81-1 ]

CAS No. :173089-81-1 MDL No. :MFCD06227438
Formula : C10H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :SXPXHJKHWVCCRO-UHFFFAOYSA-N
M.W : 157.17 Pubchem ID :15290359
Synonyms :

Calculated chemistry of [ 173089-81-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.13
TPSA : 29.96 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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.567 mg/ml ; 0.00361 mol/l
Class : Soluble
Log S (Ali) : -1.95
Solubility : 1.74 mg/ml ; 0.0111 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.63
Solubility : 0.0364 mg/ml ; 0.000232 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 173089-81-1 ]

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

Application In Synthesis of [ 173089-81-1 ]

* 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 [ 173089-81-1 ]

[ 173089-81-1 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 75476-84-5 ]
  • [ 173089-81-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium formate; palladium diacetate; 1,2-bis-(diphenylphosphino)ethane / dimethyl sulfoxide / Inert atmosphere; Sealed tube 2: water
  • 2
  • [ 173089-81-1 ]
  • [ 78364-55-3 ]
  • 6-fluoro-2-[2-((isoquinolin-5-yl)methylene)hydrazino]benzothiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
72% With acetic acid; In ethanol; at 80℃; for 0.166667h;Microwave irradiation; General procedure: 2-(2-Arylidenehydrazino)-6-fluorobenzothiazoles 6a-r. General Procedure D. A mixture of compound 2 (0.0549 g, 0.0003 mol), the appropriate aromatic aldehyde (0.00033 mol) and glacial acetic acid (0.1 mL) in ethanol (5 mL) was heated under microwave (20 W) at 80 °C for 10 min. On cooling, the precipitated solid was collected by filtration, washed with water, dried and crystallized from the appropriate solvent to give the desired compounds 6a-r.
  • 3
  • [ 4318-37-0 ]
  • [ 173089-81-1 ]
  • 6-((4-methyl-1,4-diazepan-1-yl)methyl)isoquinoline [ No CAS ]
  • 4
  • [ 5526-13-6 ]
  • [ 173089-81-1 ]
  • [ 13360-57-1 ]
  • C22H21N3O5S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In toluene; at 40.0℃; for 1.0h;Inert atmosphere; Dimethylsulfamoyl chloride (34; 0.113 mL, 1.05 mmol) was added to isoquinoline-6-carbaldehyde (30; 150 mg, 0.95 mmol), <strong>[5526-13-6]1H-indol-7-yl acetate</strong> (33; 167 mg, 0.95 mmol) and DIPEA (0.183 mL, 1.05 mmol) in toluene (5 mL). The resulting suspension was concentrated to 0.7 mL volume and stirred at 40 C for 1 h. LCMS showed formation of the acetyl-protected intermediate. MS (ES-): m/z = 438 [M - H]-. Treatment of this mixture with a solution of 7 N ammonia in MeOH (3 mL) led to decomposition of the product.
  • 5
  • [ 188861-59-8 ]
  • [ 173089-81-1 ]
YieldReaction ConditionsOperation in experiment
With Dess-Martin periodane In dichloromethane at 25℃; for 1h; isoquinoline-6-carbaldehyde To a solution of (isoquinolin-6-yl)MeOH (6.40 g, 40.2 mmol) in DCM (130 ml) was added 3,3,3- triacetoxy-3-iodophthalide (22.2 g, 52.3 mmol; CAS-RN:[87413-09-0]) at rt. The reaction mixture was stirred at 25 °C for 1 h. The mixture was filtered through a pad of celite and the filtrate was concentrated to give a residue. The residue was purified by flash chromatography (SiO2, petroleum ether / EtOAc gradient 10%-50%) to give 6.70 g (90 % purity, 95 % yield) of the target compound. (2631) 1H NMR (400 MHz, DMSO-d6): d [ppm] = 10.22 (s, 1H), 9.46 (s, 1H), 8.66 (d, 1H), 8.62 (s, 1H), 8.28 (d, 1H), 8.08-8.04 (m, 2H).
Recommend Products
Same Skeleton Products
Historical Records