Home Cart 0 Sign in  
X

[ CAS No. 189281-48-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 189281-48-9
Chemical Structure| 189281-48-9
Chemical Structure| 189281-48-9
Structure of 189281-48-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 189281-48-9 ]

Related Doc. of [ 189281-48-9 ]

Alternatived Products of [ 189281-48-9 ]
Product Citations

Product Details of [ 189281-48-9 ]

CAS No. :189281-48-9 MDL No. :MFCD18257011
Formula : C5H2Cl2FN Boiling Point : -
Linear Structure Formula :- InChI Key :SZVOULWPEYQUJX-UHFFFAOYSA-N
M.W : 165.98 Pubchem ID :22061019
Synonyms :

Calculated chemistry of [ 189281-48-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.21
TPSA : 12.89 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) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 2.95
Log Po/w (MLOGP) : 2.12
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 2.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.181 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.579 mg/ml ; 0.00349 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0492 mg/ml ; 0.000296 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 189281-48-9 ]

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

Application In Synthesis of [ 189281-48-9 ]

* 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 [ 189281-48-9 ]
  • Downstream synthetic route of [ 189281-48-9 ]

[ 189281-48-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 51-21-8 ]
  • [ 189281-48-9 ]
YieldReaction ConditionsOperation in experiment
71% for 14 h; Heating / reflux Example 16
N4-[(trans-4-aminocyclohexyl)methyl]-5-fluoro-N2-[2-(trifluoromethoxy)benzyl]pyrimidine-2,4-diamine
Phosphorous pentachloride (8.0 g, 38.4 mmol) was added to a mixture of 5-fluorouracil (10.0 g, 76.9 mmol) and phosphorous oxychloride (30 mL).
The reaction mixture was heated at reflux, for 14 h, under N2.
The reaction mixture was cooled to room temperature and then poured into ice.
The remaining residue from the flask was dissolved in saturated Na2CO3 and poured into the ice mixture.
The mixture was extracted with EtOAc (*3) and the organic phase was dried over anhydrous Na2SO4.
The solution was concentrated in vacuo to yield 9.1 g (71percent) of 5-fluoro-2,4-dichloropyridine as a pale yellow oil.
Reference: [1] Patent: US2006/25433, 2006, A1, . Location in patent: Page/Page column 109
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 189281-48-9 ]

Fluorinated Building Blocks

Chemical Structure| 31301-51-6

[ 31301-51-6 ]

2-Chloro-5-fluoropyridine

Similarity: 0.83

Chemical Structure| 851386-40-8

[ 851386-40-8 ]

4-Chloro-2,5-difluoropyridine

Similarity: 0.79

Chemical Structure| 185985-40-4

[ 185985-40-4 ]

2,3-Dichloro-5-fluoropyridine

Similarity: 0.78

Chemical Structure| 628691-85-0

[ 628691-85-0 ]

2,4-Dichloro-3-fluoropyridine

Similarity: 0.74

Chemical Structure| 38186-84-4

[ 38186-84-4 ]

2-Chloro-5-fluoro-3-picoline

Similarity: 0.73

Chlorides

Chemical Structure| 31301-51-6

[ 31301-51-6 ]

2-Chloro-5-fluoropyridine

Similarity: 0.83

Chemical Structure| 851386-40-8

[ 851386-40-8 ]

4-Chloro-2,5-difluoropyridine

Similarity: 0.79

Chemical Structure| 185985-40-4

[ 185985-40-4 ]

2,3-Dichloro-5-fluoropyridine

Similarity: 0.78

Chemical Structure| 628691-85-0

[ 628691-85-0 ]

2,4-Dichloro-3-fluoropyridine

Similarity: 0.74

Chemical Structure| 38186-84-4

[ 38186-84-4 ]

2-Chloro-5-fluoro-3-picoline

Similarity: 0.73

Related Parent Nucleus of
[ 189281-48-9 ]

Pyridines

Chemical Structure| 31301-51-6

[ 31301-51-6 ]

2-Chloro-5-fluoropyridine

Similarity: 0.83

Chemical Structure| 851386-40-8

[ 851386-40-8 ]

4-Chloro-2,5-difluoropyridine

Similarity: 0.79

Chemical Structure| 185985-40-4

[ 185985-40-4 ]

2,3-Dichloro-5-fluoropyridine

Similarity: 0.78

Chemical Structure| 628691-85-0

[ 628691-85-0 ]

2,4-Dichloro-3-fluoropyridine

Similarity: 0.74

Chemical Structure| 38186-84-4

[ 38186-84-4 ]

2-Chloro-5-fluoro-3-picoline

Similarity: 0.73