Home Cart 0 Sign in  
X

[ CAS No. 165047-23-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 165047-23-4
Chemical Structure| 165047-23-4
Chemical Structure| 165047-23-4
Structure of 165047-23-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 165047-23-4 ]

Related Doc. of [ 165047-23-4 ]

Alternatived Products of [ 165047-23-4 ]

Product Details of [ 165047-23-4 ]

CAS No. :165047-23-4 MDL No. :MFCD07782050
Formula : C7H3ClF2O Boiling Point : -
Linear Structure Formula :- InChI Key :GWUMAKZIHXGJKC-UHFFFAOYSA-N
M.W : 176.55 Pubchem ID :15294715
Synonyms :

Calculated chemistry of [ 165047-23-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.76
TPSA : 17.07 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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 3.27
Log Po/w (MLOGP) : 2.9
Log Po/w (SILICOS-IT) : 3.47
Consensus Log Po/w : 2.7

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.382 mg/ml ; 0.00217 mol/l
Class : Soluble
Log S (Ali) : -2.2
Solubility : 1.11 mg/ml ; 0.00627 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.0536 mg/ml ; 0.000303 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 165047-23-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 165047-23-4 ]

* 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 [ 165047-23-4 ]
  • Downstream synthetic route of [ 165047-23-4 ]

[ 165047-23-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 2751-90-8 ]
  • [ 165047-23-4 ]
  • [ 165047-24-5 ]
Reference: [1] Patent: US5489715, 1996, A,
  • 2
  • [ 165047-23-4 ]
  • [ 165047-24-5 ]
Reference: [1] Patent: US5489715, 1996, A,
  • 3
  • [ 288154-93-8 ]
  • [ 165047-23-4 ]
YieldReaction ConditionsOperation in experiment
71.6% With Dess-Martin periodane In dichloromethane at 20℃; for 0.166667 h; Step 3 - Preparation of2-chloro-4,5-difluoro-benzaldehyde (110)[0182] To (2-chloro-4,5-difluoro-phenyl)-methanol (120, 2 40 g, 0 0134 mol) in dichloromethane (40 0 mL) was added Dcss-Martin peπodmane (6.84 g, 0 0161 mol) The reaction was stirred at room temperature for 10 minutes. The reaction was poured into aqueous potassium carbonate and extracted with ethyl acetate The organic layer was dried over anhydrous sodium sulfate and filtered The filtrate was concentrated and puπfied by silica gel column chromatography elutmg with 30percent ethyl acetate in hexane to give a white solid (110, 1.7 g, 71.6percent).
Reference: [1] Patent: WO2008/80001, 2008, A2, . Location in patent: Page/Page column 77
[2] Patent: US2006/264433, 2006, A1, . Location in patent: Page/Page column 21
  • 4
  • [ 2751-90-8 ]
  • [ 165047-23-4 ]
  • [ 165047-24-5 ]
Reference: [1] Patent: US5489715, 1996, A,
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 165047-23-4 ]

Fluorinated Building Blocks

Chemical Structure| 84194-36-5

[ 84194-36-5 ]

2-Chloro-4-fluorobenzaldehyde

Similarity: 0.96

Chemical Structure| 84194-30-9

[ 84194-30-9 ]

2-Chloro-5-fluorobenzaldehyde

Similarity: 0.94

Chemical Structure| 1182709-86-9

[ 1182709-86-9 ]

2,6-Dichloro-4-fluorobenzaldehyde

Similarity: 0.89

Chemical Structure| 1260764-27-9

[ 1260764-27-9 ]

2-Chloro-4-fluoro-3-methylbenzaldehyde

Similarity: 0.89

Chemical Structure| 86522-91-0

[ 86522-91-0 ]

2,4-Dichloro-5-fluorobenzaldehyde

Similarity: 0.87

Aryls

Chemical Structure| 84194-36-5

[ 84194-36-5 ]

2-Chloro-4-fluorobenzaldehyde

Similarity: 0.96

Chemical Structure| 84194-30-9

[ 84194-30-9 ]

2-Chloro-5-fluorobenzaldehyde

Similarity: 0.94

Chemical Structure| 1182709-86-9

[ 1182709-86-9 ]

2,6-Dichloro-4-fluorobenzaldehyde

Similarity: 0.89

Chemical Structure| 1260764-27-9

[ 1260764-27-9 ]

2-Chloro-4-fluoro-3-methylbenzaldehyde

Similarity: 0.89

Chemical Structure| 86522-91-0

[ 86522-91-0 ]

2,4-Dichloro-5-fluorobenzaldehyde

Similarity: 0.87

Chlorides

Chemical Structure| 84194-36-5

[ 84194-36-5 ]

2-Chloro-4-fluorobenzaldehyde

Similarity: 0.96

Chemical Structure| 84194-30-9

[ 84194-30-9 ]

2-Chloro-5-fluorobenzaldehyde

Similarity: 0.94

Chemical Structure| 1182709-86-9

[ 1182709-86-9 ]

2,6-Dichloro-4-fluorobenzaldehyde

Similarity: 0.89

Chemical Structure| 1260764-27-9

[ 1260764-27-9 ]

2-Chloro-4-fluoro-3-methylbenzaldehyde

Similarity: 0.89

Chemical Structure| 86522-91-0

[ 86522-91-0 ]

2,4-Dichloro-5-fluorobenzaldehyde

Similarity: 0.87

Aldehydes

Chemical Structure| 84194-36-5

[ 84194-36-5 ]

2-Chloro-4-fluorobenzaldehyde

Similarity: 0.96

Chemical Structure| 84194-30-9

[ 84194-30-9 ]

2-Chloro-5-fluorobenzaldehyde

Similarity: 0.94

Chemical Structure| 1182709-86-9

[ 1182709-86-9 ]

2,6-Dichloro-4-fluorobenzaldehyde

Similarity: 0.89

Chemical Structure| 1260764-27-9

[ 1260764-27-9 ]

2-Chloro-4-fluoro-3-methylbenzaldehyde

Similarity: 0.89

Chemical Structure| 86522-91-0

[ 86522-91-0 ]

2,4-Dichloro-5-fluorobenzaldehyde

Similarity: 0.87