Home Cart 0 Sign in  
X

[ CAS No. 355391-05-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 355391-05-8
Chemical Structure| 355391-05-8
Chemical Structure| 355391-05-8
Structure of 355391-05-8 * 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 [ 355391-05-8 ]

Related Doc. of [ 355391-05-8 ]

Alternatived Products of [ 355391-05-8 ]
Product Citations

Product Details of [ 355391-05-8 ]

CAS No. :355391-05-8 MDL No. :MFCD11156580
Formula : C11H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :UGWIDAVJFWSASF-UHFFFAOYSA-N
M.W : 192.21 Pubchem ID :22645301
Synonyms :

Calculated chemistry of [ 355391-05-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.2
TPSA : 46.53 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) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 1.84
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 2.15

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.284 mg/ml ; 0.00148 mol/l
Class : Soluble
Log S (Ali) : -3.4
Solubility : 0.076 mg/ml ; 0.000396 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.582 mg/ml ; 0.00303 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 355391-05-8 ]

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

Application In Synthesis of [ 355391-05-8 ]

* 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 [ 355391-05-8 ]

[ 355391-05-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 355391-05-8 ]
  • [ 3470-53-9 ]
  • [ 1190044-97-3 ]
YieldReaction ConditionsOperation in experiment
46% With dmap; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 15 - 30℃; 104 Reference Example 104; 4-(cyclopropylmethoxy)-N-(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)benzamide; [Show Image] 6-Amino-3,4-dihydronaphthalen-1(2H)-one (9.67 g), obtained in Reference Example 1, 4-(cyclopropylmethoxy)benzoic acid (11.53 g), N-(3-dimethylaminopropyl)-N'-ethylcarbodiimide hydrochloride (13.80 g), 1-hydroxybenzotriazole (11.02 g) and 4-dimethylaminopyridine (7.33 g) were dissolved in DMF (60 mL), and the solution was stirred overnight at room temperature. The reaction solution was partitioned between ethyl acetate and water, and the organic layer was washed with water and saturated brine, dried over magnesium sulfate, and concentrated under reduced pressure. The obtained residue was washed with ethyl acetate (50 mL) to give the title compound (9.34 g, yield 46%) as a pale-yellow powder. 1H NMR (300 MHz, DMSO-d6) δ: 0.30-0.39 (2 H, m), 0.54-0.64 (2 H, m), 1.17-1.34 (1 H, m), 1.99-2.10 (2 H, m),2.56 (2 H, t, J=6.4 Hz), 2.93 (2 H, t, J=5.7 Hz),3.92 (2 H, d, J=6.8 Hz), 7.06 (2 H, d, J=8.7 Hz), 7.69-7.76 (1 H, m), 7.82-7.88 (2 H, m), 7.96 (2 H, d, J=8.7 Hz),10.32 (1 H, s).
  • 2
  • [ 355391-05-8 ]
  • [ 71086-99-2 ]
  • [ 1314127-91-7 ]
YieldReaction ConditionsOperation in experiment
72% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride;dmap; In N,N-dimethyl-formamide; at 20℃; for 2h; Reference Example 1 ethyl 5-([4-(cyclopropylmethoxy)phenyl]carbonyl}amino)-1H-indole-2-carboxylate A solution of 4-(cyclopropylmethoxy)benzoic acid (576 mg), <strong>[71086-99-2]ethyl 5-amino-1H-indole-2-carboxylate</strong> (612 mg), 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride (690 mg), 1-hydroxybenzotriazole (551 mg) and N,N-dimethylaminopyridine (367 mg) in DMF (20 mL) was stirred at room temperature for 2 hr. The reaction solution was extracted with ethyl acetate, washed with aqueous sodium hydrogen carbonate solution and saturated brine, and dried over anhydrous magnesium sulfate, and the solvent was evaporated under reduced pressure. The obtained residue (brown solid) was washed with a small amount of ethyl acetate to give the title compound (820 mg, yield 72%). 1H NMR (300 MHz, DMSO-d6) delta:0.30 0.40 (2 H, m), 0.53 - 0.65 (2 H, m), 1.18 - 1.41 (4 H, m), 3.91 (2 H, d, J=7.2 Hz), 4.34 (2 H, q, J=6.9 Hz), 7.04 (2 H, d, J=8.7 Hz), 7.13 (1H, d, J=1.5 Hz), 7.41 (1 H, d, J=9.1 Hz), 7.56 (1 H, dd, J=8.9, 2.1 Hz), 7.96 (2 H, d, J=8.7 Hz), 8.11 (1 H, d, J=1.5 Hz), 10.00 (1H, s), 11.82 (1H, s).
Recommend Products
Same Skeleton Products
Historical Records