Home Cart 0 Sign in  
X

[ CAS No. 118175-10-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 118175-10-3
Chemical Structure| 118175-10-3
Chemical Structure| 118175-10-3
Structure of 118175-10-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 118175-10-3 ]

Related Doc. of [ 118175-10-3 ]

Alternatived Products of [ 118175-10-3 ]

Product Details of [ 118175-10-3 ]

CAS No. :118175-10-3 MDL No. :MFCD08274729
Formula : C11H17NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :OLBSXXZEMRBFIG-UHFFFAOYSA-N
M.W : 211.26 Pubchem ID :10465749
Synonyms :

Calculated chemistry of [ 118175-10-3 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.55
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.33
TPSA : 51.58 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) : -7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : 0.55
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.4
Solubility : 8.48 mg/ml ; 0.0402 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 13.2 mg/ml ; 0.0624 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0986 mg/ml ; 0.000467 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 118175-10-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 118175-10-3 ]

* 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 [ 118175-10-3 ]
  • Downstream synthetic route of [ 118175-10-3 ]

[ 118175-10-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 118175-10-3 ]
  • [ 134469-07-1 ]
  • [ 117977-21-6 ]
YieldReaction ConditionsOperation in experiment
80% With triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran at 0 - 10℃; Take 100g HYDROXY rabeprazole (473.35mmol) was added to a 2L three-necked flask, followed by addition of 1L of tetrahydrofuran, 71.10g mercaptobenzimidazole (473.35mmol), 136.58g triphenylphosphine (520.69mmol).Open stirred and the temperature controlled at 0-10 .After added dropwise 90.678g (520.69mmol) azodicarboxylic acid diethyl ester.After completion of the dropwise addition, the reaction was kept 5h-10h, the reaction gusset fully monitored.After completion of the reaction, tetrahydrofuran was evaporated to dryness, then recrystallized from methanol to give 130.0 g of rabeprazole sulfide composition, yield 80percent.
Reference: [1] Patent: CN106674198, 2017, A, . Location in patent: Paragraph 0020-0021
  • 2
  • [ 118175-10-3 ]
  • [ 117976-90-6 ]
Reference: [1] Patent: CN106674198, 2017, A,
  • 3
  • [ 118175-10-3 ]
  • [ 117976-89-3 ]
Reference: [1] Patent: CN106674198, 2017, A,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 118175-10-3 ]

Ethers

Chemical Structure| 675198-19-3

[ 675198-19-3 ]

(4-(3-Methoxypropoxy)-3-methylpyridin-2-yl)methanol hydrochloride

Similarity: 0.98

Chemical Structure| 86604-77-5

[ 86604-77-5 ]

(4-Methoxy-3-methylpyridin-2-yl)methanol

Similarity: 0.93

Chemical Structure| 86604-78-6

[ 86604-78-6 ]

3,5-Dimethyl-4-methoxy-2-pyridinemethanol

Similarity: 0.89

Chemical Structure| 103577-66-8

[ 103577-66-8 ]

(3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methanol

Similarity: 0.84

Chemical Structure| 16665-38-6

[ 16665-38-6 ]

(4-Methoxypyridin-2-yl)methanol

Similarity: 0.83

Alcohols

Chemical Structure| 675198-19-3

[ 675198-19-3 ]

(4-(3-Methoxypropoxy)-3-methylpyridin-2-yl)methanol hydrochloride

Similarity: 0.98

Chemical Structure| 86604-77-5

[ 86604-77-5 ]

(4-Methoxy-3-methylpyridin-2-yl)methanol

Similarity: 0.93

Chemical Structure| 86604-78-6

[ 86604-78-6 ]

3,5-Dimethyl-4-methoxy-2-pyridinemethanol

Similarity: 0.89

Chemical Structure| 103577-66-8

[ 103577-66-8 ]

(3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methanol

Similarity: 0.84

Chemical Structure| 16665-38-6

[ 16665-38-6 ]

(4-Methoxypyridin-2-yl)methanol

Similarity: 0.83

Related Parent Nucleus of
[ 118175-10-3 ]

Pyridines

Chemical Structure| 675198-19-3

[ 675198-19-3 ]

(4-(3-Methoxypropoxy)-3-methylpyridin-2-yl)methanol hydrochloride

Similarity: 0.98

Chemical Structure| 86604-77-5

[ 86604-77-5 ]

(4-Methoxy-3-methylpyridin-2-yl)methanol

Similarity: 0.93

Chemical Structure| 86604-78-6

[ 86604-78-6 ]

3,5-Dimethyl-4-methoxy-2-pyridinemethanol

Similarity: 0.89

Chemical Structure| 103577-66-8

[ 103577-66-8 ]

(3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methanol

Similarity: 0.84

Chemical Structure| 16665-38-6

[ 16665-38-6 ]

(4-Methoxypyridin-2-yl)methanol

Similarity: 0.83