Home Cart 0 Sign in  
X

[ CAS No. 950691-52-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 950691-52-8
Chemical Structure| 950691-52-8
Chemical Structure| 950691-52-8
Structure of 950691-52-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 950691-52-8 ]

Related Doc. of [ 950691-52-8 ]

Alternatived Products of [ 950691-52-8 ]

Product Details of [ 950691-52-8 ]

CAS No. :950691-52-8 MDL No. :MFCD13189060
Formula : C6H3ClFNO Boiling Point : -
Linear Structure Formula :- InChI Key :MNOGYCPIVIXHRK-UHFFFAOYSA-N
M.W : 159.55 Pubchem ID :21698194
Synonyms :

Calculated chemistry of [ 950691-52-8 ]

Physicochemical Properties

Num. heavy atoms : 10
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 : 34.59
TPSA : 29.96 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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 2.57
Consensus Log Po/w : 1.64

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.34 mg/ml ; 0.00838 mol/l
Class : Soluble
Log S (Ali) : -1.61
Solubility : 3.89 mg/ml ; 0.0244 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.222 mg/ml ; 0.00139 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 950691-52-8 ]

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

Application In Synthesis of [ 950691-52-8 ]

* 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 [ 950691-52-8 ]
  • Downstream synthetic route of [ 950691-52-8 ]

[ 950691-52-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1369256-86-9 ]
  • [ 950691-52-8 ]
Reference: [1] Patent: WO2012/75917, 2012, A1, . Location in patent: Page/Page column 31
[2] Patent: WO2016/11930, 2016, A1, . Location in patent: Page/Page column 147
  • 2
  • [ 68-12-2 ]
  • [ 950691-52-8 ]
YieldReaction ConditionsOperation in experiment
2.19 g
Stage #1: With n-butyllithium In diethyl ether; hexane at -78℃; for 0.5 h; Inert atmosphere
Stage #2: at -78℃; for 0.5 h; Inert atmosphere
INTERMEDIATE 47 PREPARATION OF 6-CHLORO-5-FLUOROPYRIDINE-3-CARBALDEHYDE Butyllithium (2.5 M in hexane, 13.8 mL, 34.4 mmol) was added to a solution of 5-bromo-2- chloro-3-fluoro-pyridine (5.14 g, 24.6 mmol) in anhydrous diethyl ether (80 mL) at -78 °C. After 30 minutes, anhydrous DMF (24.8 mL, 320 mmol) was added and the mixture was stirred at -78 °C. After 30 min water was added and the mixture was extracted three times with EtOAc. The combined organic phases were washed with brine, dried over Na2SO4, and concentrated under reduced pressure. The crude product was purified by column chromatography (cyclohexane-EtOAc, 95:5 to 60:40) to afford the title compound (2.19 g) as a pale yellow solid. LC-MS (Method A): m/z = 177.9 [M+H+H2O]+, 0.71 min.
Reference: [1] Patent: WO2017/96301, 2017, A1, . Location in patent: Page/Page column 99; 163; 164
  • 3
  • [ 34552-15-3 ]
  • [ 950691-52-8 ]
Reference: [1] Patent: WO2012/75917, 2012, A1,
[2] Patent: WO2016/11930, 2016, A1,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 950691-52-8 ]

Fluorinated Building Blocks

Chemical Structure| 1260758-33-5

[ 1260758-33-5 ]

2,6-Dichloro-5-fluoronicotinaldehyde

Similarity: 0.91

Chemical Structure| 1956310-76-1

[ 1956310-76-1 ]

4-(6-Chloro-5-fluoropyridin-3-yl)benzaldehyde

Similarity: 0.90

Chemical Structure| 851484-95-2

[ 851484-95-2 ]

2-Chloro-5-fluoronicotinaldehyde

Similarity: 0.89

Chemical Structure| 38186-86-6

[ 38186-86-6 ]

6-Chloro-5-fluoronicotinic acid

Similarity: 0.88

Chemical Structure| 78686-85-8

[ 78686-85-8 ]

6-Chloro-5-fluoronicotinoyl chloride

Similarity: 0.88

Chlorides

Chemical Structure| 1260758-33-5

[ 1260758-33-5 ]

2,6-Dichloro-5-fluoronicotinaldehyde

Similarity: 0.91

Chemical Structure| 1956310-76-1

[ 1956310-76-1 ]

4-(6-Chloro-5-fluoropyridin-3-yl)benzaldehyde

Similarity: 0.90

Chemical Structure| 851484-95-2

[ 851484-95-2 ]

2-Chloro-5-fluoronicotinaldehyde

Similarity: 0.89

Chemical Structure| 38186-86-6

[ 38186-86-6 ]

6-Chloro-5-fluoronicotinic acid

Similarity: 0.88

Chemical Structure| 78686-85-8

[ 78686-85-8 ]

6-Chloro-5-fluoronicotinoyl chloride

Similarity: 0.88

Aldehydes

Chemical Structure| 1260758-33-5

[ 1260758-33-5 ]

2,6-Dichloro-5-fluoronicotinaldehyde

Similarity: 0.91

Chemical Structure| 1956310-76-1

[ 1956310-76-1 ]

4-(6-Chloro-5-fluoropyridin-3-yl)benzaldehyde

Similarity: 0.90

Chemical Structure| 851484-95-2

[ 851484-95-2 ]

2-Chloro-5-fluoronicotinaldehyde

Similarity: 0.89

Related Parent Nucleus of
[ 950691-52-8 ]

Pyridines

Chemical Structure| 1260758-33-5

[ 1260758-33-5 ]

2,6-Dichloro-5-fluoronicotinaldehyde

Similarity: 0.91

Chemical Structure| 1956310-76-1

[ 1956310-76-1 ]

4-(6-Chloro-5-fluoropyridin-3-yl)benzaldehyde

Similarity: 0.90

Chemical Structure| 851484-95-2

[ 851484-95-2 ]

2-Chloro-5-fluoronicotinaldehyde

Similarity: 0.89

Chemical Structure| 38186-86-6

[ 38186-86-6 ]

6-Chloro-5-fluoronicotinic acid

Similarity: 0.88

Chemical Structure| 78686-85-8

[ 78686-85-8 ]

6-Chloro-5-fluoronicotinoyl chloride

Similarity: 0.88