Home Cart 0 Sign in  
X

[ CAS No. 1041423-28-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1041423-28-2
Chemical Structure| 1041423-28-2
Chemical Structure| 1041423-28-2
Structure of 1041423-28-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1041423-28-2 ]

Related Doc. of [ 1041423-28-2 ]

Alternatived Products of [ 1041423-28-2 ]

Product Details of [ 1041423-28-2 ]

CAS No. :1041423-28-2 MDL No. :MFCD18837816
Formula : C9H5ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :DCIQKTBCWODWMH-UHFFFAOYSA-N
M.W : 181.59 Pubchem ID :57647077
Synonyms :

Calculated chemistry of [ 1041423-28-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.71
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) : -5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 3.16
Log Po/w (WLOGP) : 3.45
Log Po/w (MLOGP) : 2.56
Log Po/w (SILICOS-IT) : 3.5
Consensus Log Po/w : 2.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0485 mg/ml ; 0.000267 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.144 mg/ml ; 0.000792 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.59
Solubility : 0.00461 mg/ml ; 0.0000254 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 1041423-28-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1041423-28-2 ]

* 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 [ 1041423-28-2 ]
  • Downstream synthetic route of [ 1041423-28-2 ]

[ 1041423-28-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1041423-26-0 ]
  • [ 1041423-28-2 ]
YieldReaction ConditionsOperation in experiment
77% With phosphorus; hydrogen iodide In water; acetic acid at 100℃; for 4 h; To a stirred solution of 1,3 -dichloro-6- fluoroisoquinoline (2.5 g, 1 1.6 mmol) in acetic acid (40 mL) and hydriodic acid (20 mL, 45percent aqueous solution) was added red phosphorus (0.9 g, 28.9 mmol) at ambient temperature. The resulting mixture was stirred for 4 hours at 100 °C. After cooling down to ambient temperature, the resulting mixture was concentrated under reduced pressure. The residue was dissolved into dichloromethane (100 mL) and washed with saturated aqueous solution of sodium bicarbonate (2 x 100 mL). The organic layer was dried over anhydrous sodium sulfate and filtered. The filtrate was concentrated under reduced pressure to afford 3-chloro-6-fluoroisoquinoline as a dark grey solid: MS (ESI, m/z): 182.0 [M + 1]+; 1H MR (400 MHz, OMSO-d6) δ 9.24 (s, 1H), 8.32-8.29 (m, 1H), 8.04 (s, 1H), 7.82-7.76 (m, 1H), 7.66-7.61 (m, 1H).
Reference: [1] Journal of Medicinal Chemistry, 2016, vol. 59, # 10, p. 4778 - 4789
[2] Patent: WO2015/188368, 2015, A1, . Location in patent: Page/Page column 52-53
[3] Patent: WO2007/240, 2007, A1, . Location in patent: Page/Page column 110-111
[4] Patent: WO2008/77554, 2008, A1, . Location in patent: Page/Page column 110
  • 2
  • [ 700-84-5 ]
  • [ 1041423-28-2 ]
Reference: [1] Patent: WO2015/188368, 2015, A1,
[2] Journal of Medicinal Chemistry, 2016, vol. 59, # 10, p. 4778 - 4789
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1041423-28-2 ]

Fluorinated Building Blocks

Chemical Structure| 132813-14-0

[ 132813-14-0 ]

2-Chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

Similarity: 0.86

Chemical Structure| 941294-25-3

[ 941294-25-3 ]

1,3-Dichloro-7-fluoroisoquinoline

Similarity: 0.82

Chemical Structure| 1041423-26-0

[ 1041423-26-0 ]

1,3-Dichloro-6-fluoroisoquinoline

Similarity: 0.82

Chemical Structure| 1075-11-2

[ 1075-11-2 ]

6-Fluoroisoquinoline

Similarity: 0.80

Chemical Structure| 1075-12-3

[ 1075-12-3 ]

7-Fluoroisoquinoline

Similarity: 0.80

Chlorides

Chemical Structure| 132813-14-0

[ 132813-14-0 ]

2-Chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

Similarity: 0.86

Chemical Structure| 941294-25-3

[ 941294-25-3 ]

1,3-Dichloro-7-fluoroisoquinoline

Similarity: 0.82

Chemical Structure| 1041423-26-0

[ 1041423-26-0 ]

1,3-Dichloro-6-fluoroisoquinoline

Similarity: 0.82

Chemical Structure| 19493-45-9

[ 19493-45-9 ]

3-Chloroisoquinoline

Similarity: 0.75

Chemical Structure| 16499-62-0

[ 16499-62-0 ]

4-Chloro-7-fluoroquinazoline

Similarity: 0.71

Related Parent Nucleus of
[ 1041423-28-2 ]

Isoquinolines

Chemical Structure| 941294-25-3

[ 941294-25-3 ]

1,3-Dichloro-7-fluoroisoquinoline

Similarity: 0.82

Chemical Structure| 1041423-26-0

[ 1041423-26-0 ]

1,3-Dichloro-6-fluoroisoquinoline

Similarity: 0.82

Chemical Structure| 1075-11-2

[ 1075-11-2 ]

6-Fluoroisoquinoline

Similarity: 0.80

Chemical Structure| 1075-12-3

[ 1075-12-3 ]

7-Fluoroisoquinoline

Similarity: 0.80

Chemical Structure| 19493-45-9

[ 19493-45-9 ]

3-Chloroisoquinoline

Similarity: 0.75