Home Cart 0 Sign in  
X

[ CAS No. 88-19-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 88-19-7
Chemical Structure| 88-19-7
Chemical Structure| 88-19-7
Structure of 88-19-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 88-19-7 ]

Related Doc. of [ 88-19-7 ]

Alternatived Products of [ 88-19-7 ]

Product Details of [ 88-19-7 ]

CAS No. :88-19-7 MDL No. :MFCD00007934
Formula : C7H9NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :YCMLQMDWSXFTIF-UHFFFAOYSA-N
M.W : 171.22 Pubchem ID :6924
Synonyms :

Calculated chemistry of [ 88-19-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.4
TPSA : 68.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : 0.84
Log Po/w (WLOGP) : 1.72
Log Po/w (MLOGP) : 0.63
Log Po/w (SILICOS-IT) : 0.4
Consensus Log Po/w : 0.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.77
Solubility : 2.92 mg/ml ; 0.017 mol/l
Class : Very soluble
Log S (Ali) : -1.86
Solubility : 2.35 mg/ml ; 0.0137 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.35
Solubility : 0.774 mg/ml ; 0.00452 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 88-19-7 ]

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

Application In Synthesis of [ 88-19-7 ]

* 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.

  • Upstream synthesis route of [ 88-19-7 ]
  • Downstream synthetic route of [ 88-19-7 ]

[ 88-19-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 88-19-7 ]
  • [ 59777-72-9 ]
Reference: [1] Chemische Berichte, 1887, vol. 20, p. 1603
[2] Chemische Berichte, 1887, vol. 20, p. 1603
  • 2
  • [ 88-19-7 ]
  • [ 632-24-6 ]
Reference: [1] Chemische Berichte, 1887, vol. 20, p. 1603
[2] American Chemical Journal, 1886, vol. 8, p. 169
[3] Chemische Berichte, 1888, vol. 21, p. 246
[4] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 9, p. 1100
[5] Chemische Berichte, 1888, vol. 21, p. 246
  • 3
  • [ 88-19-7 ]
  • [ 107754-20-1 ]
  • [ 107753-78-6 ]
YieldReaction ConditionsOperation in experiment
18% With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 18 h; 3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1-methyl-1H-indol-5-yl)carbamic acid cyclopentyl ester: Under a nitrogen atmosphere, a mixture of 4-(5-cyclolpentyloxycarbonylamino-1-methyl-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid (800 mg, 1.9 mmol), toluene-2-sulfonamide (341 mg, 2 mmol), 4-(dimethylamino)pyridine (244 mg, 2 mmol), and 1-[3-(dimethylamino)propyl]-3-ethylcarbodiimide hydrochloride (384 mg, 2 mmol) was dissolved in dichloromethane (30 mL). The mixture was stirred at ambient temperature for about 18 hours, and then poured into 1 M hydrochloric acid (100 mL). Following standard extractive workup with chloroform, the crude product was purified by flash column chromatography on silica gel (petroleum ether/ethyl acetate=2/1, v/v, elution) to afford the title compound (200 mg, 18percent). 1H NMR (300 MHz, CDCl3) δ 8.62 (s, 1H), 8.29 (d, 1H, J=8.1 Hz), 7.55-7.22 (m, 9H), 6.81 (s, 1H), 6.50 (s, 1H), 5.23 (s, 1H), 4.08 (s, 2H), 3.91 (s, 3H), 3.75 (s, 3H), 2.71 (s, 3H), 1.96-1.76 (m, 8H); LC-MS: m/z=576 (MH)+; HPLC: 99percent (Purity).
Reference: [1] Organic Process Research and Development, 2009, vol. 13, # 1, p. 67 - 72
[2] Journal of Medicinal Chemistry, 1990, vol. 33, # 6, p. 1781 - 1790
[3] Patent: US2009/191183, 2009, A1, . Location in patent: Page/Page column 53
[4] Patent: US2009/149662, 2009, A1, . Location in patent: Page/Page column 9-10
  • 4
  • [ 88-19-7 ]
  • [ 29906-67-0 ]
  • [ 50715-28-1 ]
  • [ 70264-94-7 ]
  • [ 1159195-67-1 ]
  • [ 1160235-24-4 ]
  • [ 1160235-26-6 ]
  • [ 107753-78-6 ]
Reference: [1] Organic Process Research and Development, 2009, vol. 13, # 1, p. 67 - 72
  • 5
  • [ 88-19-7 ]
  • [ 107753-78-6 ]
Reference: [1] Synthetic Communications, 2013, vol. 43, # 4, p. 498 - 504
  • 6
  • [ 88-19-7 ]
  • [ 107753-78-6 ]
Reference: [1] Organic Process Research and Development, 2009, vol. 13, # 1, p. 67 - 72
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 88-19-7 ]

Aryls

Chemical Structure| 2618-96-4

[ 2618-96-4 ]

Dibenzenesulfonimide

Similarity: 0.92

Chemical Structure| 70-55-3

[ 70-55-3 ]

4-Methylbenzenesulfonamide

Similarity: 0.91

Chemical Structure| 16182-15-3

[ 16182-15-3 ]

2,4,6-Trimethylbenzenesulfonohydrazide

Similarity: 0.90

Chemical Structure| 58042-39-0

[ 58042-39-0 ]

N-Hydroxy-2,4,6-trimethylbenzenesulfonamide

Similarity: 0.87

Chemical Structure| 6973-09-7

[ 6973-09-7 ]

5-Amino-2-methylbenzenesulfonamide

Similarity: 0.84

Amines

Chemical Structure| 2618-96-4

[ 2618-96-4 ]

Dibenzenesulfonimide

Similarity: 0.92

Chemical Structure| 70-55-3

[ 70-55-3 ]

4-Methylbenzenesulfonamide

Similarity: 0.91

Chemical Structure| 16182-15-3

[ 16182-15-3 ]

2,4,6-Trimethylbenzenesulfonohydrazide

Similarity: 0.90

Chemical Structure| 58042-39-0

[ 58042-39-0 ]

N-Hydroxy-2,4,6-trimethylbenzenesulfonamide

Similarity: 0.87

Chemical Structure| 6973-09-7

[ 6973-09-7 ]

5-Amino-2-methylbenzenesulfonamide

Similarity: 0.84

Sulfamides

Chemical Structure| 2618-96-4

[ 2618-96-4 ]

Dibenzenesulfonimide

Similarity: 0.92

Chemical Structure| 70-55-3

[ 70-55-3 ]

4-Methylbenzenesulfonamide

Similarity: 0.91

Chemical Structure| 16182-15-3

[ 16182-15-3 ]

2,4,6-Trimethylbenzenesulfonohydrazide

Similarity: 0.90

Chemical Structure| 58042-39-0

[ 58042-39-0 ]

N-Hydroxy-2,4,6-trimethylbenzenesulfonamide

Similarity: 0.87

Chemical Structure| 6973-09-7

[ 6973-09-7 ]

5-Amino-2-methylbenzenesulfonamide

Similarity: 0.84