Home Cart 0 Sign in  

[ CAS No. 182922-18-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 182922-18-5
Chemical Structure| 182922-18-5
Structure of 182922-18-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 182922-18-5 ]

Related Doc. of [ 182922-18-5 ]

Alternatived Products of [ 182922-18-5 ]

Product Details of [ 182922-18-5 ]

CAS No. :182922-18-5 MDL No. :MFCD27920914
Formula : C16H21ClO5 Boiling Point : -
Linear Structure Formula :- InChI Key :YZNWEIUTUQFLLH-UHFFFAOYSA-N
M.W : 328.79 Pubchem ID :12010675
Synonyms :

Calculated chemistry of [ 182922-18-5 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 12
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 84.43
TPSA : 72.83 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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.01
Log Po/w (XLOGP3) : 3.26
Log Po/w (WLOGP) : 3.5
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 3.92
Consensus Log Po/w : 3.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.34
Solubility : 0.15 mg/ml ; 0.000455 mol/l
Class : Soluble
Log S (Ali) : -4.46
Solubility : 0.0113 mg/ml ; 0.0000344 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.03
Solubility : 0.00308 mg/ml ; 0.00000935 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.4

Safety of [ 182922-18-5 ]

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 [ 182922-18-5 ]

* 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 [ 182922-18-5 ]

[ 182922-18-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 2105-94-4 ]
  • [ 182922-18-5 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
87.3% With dmap; dicyclohexyl-carbodiimide In dichloromethane for 16h; 1.1 To a stirred solution of 4-bromo-2-fluorophenol (10 g, 52.4 mmol), HHBA-3-chloropropionate (17.21 g, 52.4 mmol) and 4-dimethyaminopyridine (0.2 g, 1.6 mmol) in dry dichloromethane (100 ml) is added 1M N,N-dicyclohexylcarbodiimide in dichloromethane (55 ml, 55 mmol). The mixture is stirred for 16 hours and then concentrated under reduced pressure. dichloromethane (10 ml) is added and the mixture applied to a column of silica eluting with dichloromethane. Appropriate fractions are combined and concentrated to give an oil that was crystallised from petroleum ether 40/60 (22.96 g, 87.3%).
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 182922-18-5 ]

Aryls

Chemical Structure| 82200-53-1

[ 82200-53-1 ]

4-Methoxyphenyl 4-((6-(acryloyloxy)hexyl)oxy)benzoate

Similarity: 0.88

Chemical Structure| 23676-09-7

[ 23676-09-7 ]

Ethyl 4-ethoxybenzoate

Similarity: 0.85

Chemical Structure| 30131-16-9

[ 30131-16-9 ]

4-(4-Phenylbutoxy)benzoic acid

Similarity: 0.84

Chemical Structure| 94-30-4

[ 94-30-4 ]

Ethyl 4-methoxybenzoate

Similarity: 0.84

Chemical Structure| 69679-30-7

[ 69679-30-7 ]

Decyl 4-hydroxybenzoate

Similarity: 0.84

Chlorides

Chemical Structure| 20526-97-0

[ 20526-97-0 ]

3-(4-Chlorobenzylidene)isobenzofuran-1(3H)-one

Similarity: 0.75

Chemical Structure| 54589-54-7

[ 54589-54-7 ]

Ethyl 3-(chloromethyl)benzoate

Similarity: 0.73

Chemical Structure| 104253-44-3

[ 104253-44-3 ]

Methyl 2-chloro-4-hydroxybenzoate

Similarity: 0.73

Chemical Structure| 3438-16-2

[ 3438-16-2 ]

5-Chloro-2-methoxybenzoic acid

Similarity: 0.70

Chemical Structure| 1125632-11-2

[ 1125632-11-2 ]

Methyl 2-chloro-3-hydroxybenzoate

Similarity: 0.70

Ethers

Chemical Structure| 82200-53-1

[ 82200-53-1 ]

4-Methoxyphenyl 4-((6-(acryloyloxy)hexyl)oxy)benzoate

Similarity: 0.88

Chemical Structure| 23676-09-7

[ 23676-09-7 ]

Ethyl 4-ethoxybenzoate

Similarity: 0.85

Chemical Structure| 30131-16-9

[ 30131-16-9 ]

4-(4-Phenylbutoxy)benzoic acid

Similarity: 0.84

Chemical Structure| 94-30-4

[ 94-30-4 ]

Ethyl 4-methoxybenzoate

Similarity: 0.84

Chemical Structure| 28281-76-7

[ 28281-76-7 ]

5-Methoxyisobenzofuran-1,3-dione

Similarity: 0.83

Esters

Chemical Structure| 82200-53-1

[ 82200-53-1 ]

4-Methoxyphenyl 4-((6-(acryloyloxy)hexyl)oxy)benzoate

Similarity: 0.88

Chemical Structure| 83751-12-6

[ 83751-12-6 ]

Ethyl 2,3-dihydrobenzofuran-5-carboxylate

Similarity: 0.86

Chemical Structure| 23676-09-7

[ 23676-09-7 ]

Ethyl 4-ethoxybenzoate

Similarity: 0.85

Chemical Structure| 94-30-4

[ 94-30-4 ]

Ethyl 4-methoxybenzoate

Similarity: 0.84

Chemical Structure| 69679-30-7

[ 69679-30-7 ]

Decyl 4-hydroxybenzoate

Similarity: 0.84

Carboxylic Acids

Chemical Structure| 30131-16-9

[ 30131-16-9 ]

4-(4-Phenylbutoxy)benzoic acid

Similarity: 0.84

Chemical Structure| 51988-36-4

[ 51988-36-4 ]

3-(Propionyloxy)benzoic acid

Similarity: 0.82

Chemical Structure| 30762-06-2

[ 30762-06-2 ]

4-Phenethoxybenzoic acid

Similarity: 0.82

Chemical Structure| 2345-34-8

[ 2345-34-8 ]

4-Acetoxybenzoic acid

Similarity: 0.82

Chemical Structure| 1486-51-7

[ 1486-51-7 ]

4-(Benzyloxy)benzoic acid

Similarity: 0.82