Home Cart 0 Sign in  

[ CAS No. 155814-22-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 155814-22-5
Chemical Structure| 155814-22-5
Structure of 155814-22-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 155814-22-5 ]

Related Doc. of [ 155814-22-5 ]

Alternatived Products of [ 155814-22-5 ]

Product Details of [ 155814-22-5 ]

CAS No. :155814-22-5 MDL No. :MFCD01631393
Formula : C9H6ClFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OYFKFZBXVYKVCD-DUXPYHPUSA-N
M.W : 200.59 Pubchem ID :2063883
Synonyms :

Calculated chemistry of [ 155814-22-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.08
TPSA : 37.3 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) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.238 mg/ml ; 0.00119 mol/l
Class : Soluble
Log S (Ali) : -3.02
Solubility : 0.191 mg/ml ; 0.00095 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.348 mg/ml ; 0.00173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 155814-22-5 ]

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 [ 155814-22-5 ]

* 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.

  • Upstream synthesis route of [ 155814-22-5 ]
  • Downstream synthetic route of [ 155814-22-5 ]

[ 155814-22-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 141-82-2 ]
  • [ 34328-61-5 ]
  • [ 155814-22-5 ]
YieldReaction ConditionsOperation in experiment
96% for 4 h; Reflux General procedure: The suitable aldehyde (10 mmol), malonic acid (30 mmol, 3.12 g) and piperidine (0.5 mL) were dissolved in pyridine (20 mL) and the mixture was heated under reflux for 4 h. The solution was cooled to room temperature and poured in ice-cold aqueous HCl (100 mL,3 M). The white solid precipitate was filtered, washed with water (350 mL), aqueous NaHCO3 (20 mL, 5percent w/v), then again with water (250 mL) and dried in an oven (60 C). If required, the crude solid was recrystallysed from EtOH/H2O.
Reference: [1] Tetrahedron, 2016, vol. 72, # 46, p. 7256 - 7262
[2] Journal of Medicinal Chemistry, 2003, vol. 46, # 3, p. 409 - 416
  • 2
  • [ 110-89-4 ]
  • [ 34328-61-5 ]
  • [ 155814-22-5 ]
Reference: [1] Patent: US3931168, 1976, A,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 155814-22-5 ]

Fluorinated Building Blocks

Chemical Structure| 403-16-7

[ 403-16-7 ]

3-Chloro-4-fluorobenzoic acid

Similarity: 0.89

Chemical Structure| 25026-64-6

[ 25026-64-6 ]

3-Chloro-5-fluorobenzoic acid

Similarity: 0.86

Chemical Structure| 403-17-8

[ 403-17-8 ]

4-Chloro-3-fluorobenzoic acid

Similarity: 0.86

Chemical Structure| 261762-62-3

[ 261762-62-3 ]

3-(3-Chloro-2-fluorophenyl)acrylic acid

Similarity: 0.84

Chemical Structure| 130025-33-1

[ 130025-33-1 ]

5-Chloro-2,4-difluorobenzoic acid

Similarity: 0.83

Aryls

Chemical Structure| 403-16-7

[ 403-16-7 ]

3-Chloro-4-fluorobenzoic acid

Similarity: 0.89

Chemical Structure| 25026-64-6

[ 25026-64-6 ]

3-Chloro-5-fluorobenzoic acid

Similarity: 0.86

Chemical Structure| 403-17-8

[ 403-17-8 ]

4-Chloro-3-fluorobenzoic acid

Similarity: 0.86

Chemical Structure| 261762-62-3

[ 261762-62-3 ]

3-(3-Chloro-2-fluorophenyl)acrylic acid

Similarity: 0.84

Chemical Structure| 130025-33-1

[ 130025-33-1 ]

5-Chloro-2,4-difluorobenzoic acid

Similarity: 0.83

Alkenes

Chemical Structure| 261762-62-3

[ 261762-62-3 ]

3-(3-Chloro-2-fluorophenyl)acrylic acid

Similarity: 0.84

Chemical Structure| 1866-38-2

[ 1866-38-2 ]

3-(3-Chlorophenyl)acrylic acid

Similarity: 0.76

Chemical Structure| 1615-02-7

[ 1615-02-7 ]

3-(4-Chlorophenyl)acrylic acid

Similarity: 0.75

Chemical Structure| 459-32-5

[ 459-32-5 ]

4-Fluorocinnamic acid

Similarity: 0.73

Chemical Structure| 458-46-8

[ 458-46-8 ]

3-Fluorocinnamic Acid

Similarity: 0.71

Chlorides

Chemical Structure| 403-16-7

[ 403-16-7 ]

3-Chloro-4-fluorobenzoic acid

Similarity: 0.89

Chemical Structure| 25026-64-6

[ 25026-64-6 ]

3-Chloro-5-fluorobenzoic acid

Similarity: 0.86

Chemical Structure| 403-17-8

[ 403-17-8 ]

4-Chloro-3-fluorobenzoic acid

Similarity: 0.86

Chemical Structure| 261762-62-3

[ 261762-62-3 ]

3-(3-Chloro-2-fluorophenyl)acrylic acid

Similarity: 0.84

Chemical Structure| 130025-33-1

[ 130025-33-1 ]

5-Chloro-2,4-difluorobenzoic acid

Similarity: 0.83

Carboxylic Acids

Chemical Structure| 403-16-7

[ 403-16-7 ]

3-Chloro-4-fluorobenzoic acid

Similarity: 0.89

Chemical Structure| 25026-64-6

[ 25026-64-6 ]

3-Chloro-5-fluorobenzoic acid

Similarity: 0.86

Chemical Structure| 403-17-8

[ 403-17-8 ]

4-Chloro-3-fluorobenzoic acid

Similarity: 0.86

Chemical Structure| 261762-62-3

[ 261762-62-3 ]

3-(3-Chloro-2-fluorophenyl)acrylic acid

Similarity: 0.84

Chemical Structure| 130025-33-1

[ 130025-33-1 ]

5-Chloro-2,4-difluorobenzoic acid

Similarity: 0.83