Home Cart 0 Sign in  

[ CAS No. 500912-18-5 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 500912-18-5
Chemical Structure| 500912-18-5
Structure of 500912-18-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 500912-18-5 ]

Related Doc. of [ 500912-18-5 ]

Alternatived Products of [ 500912-18-5 ]

Product Details of [ 500912-18-5 ]

CAS No. :500912-18-5 MDL No. :MFCD00671772
Formula : C9H8FNO Boiling Point : -
Linear Structure Formula :- InChI Key :IHTMDGUTWAQZBU-UHFFFAOYSA-N
M.W :165.16 g/mol Pubchem ID :2779324
Synonyms :

Calculated chemistry of [ 500912-18-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.41
TPSA : 33.02 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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 2.32
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.19 mg/ml ; 0.00722 mol/l
Class : Soluble
Log S (Ali) : -1.96
Solubility : 1.82 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.0855 mg/ml ; 0.000518 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 500912-18-5 ]

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 [ 500912-18-5 ]

* 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 [ 500912-18-5 ]
  • Downstream synthetic route of [ 500912-18-5 ]

[ 500912-18-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 773837-37-9 ]
  • [ 146137-74-8 ]
  • [ 500912-18-5 ]
YieldReaction ConditionsOperation in experiment
46% at 80℃; for 4 h; To a solution of Scheme 56 compound 3 (5.7 g, 26.15 mmol) in dry EtOH (70 mL) was added NaCN (1.4 g, 28.76 mmol) and the reaction mixture was stirred at 80 °C for 4 h. After TLC showed the starting material was completely consumed, the reaction mixture was concentrated to give a crude compound which was diluted with ice water (30 mL) and extracted with EtOAc (2 x 50 mL). The organic layer was washed with brine (20 mL), dried over Na2S04 and concentrated to give a residue which was purified by column chromatography (eluting with petroleum ether/EtOAc 100/0 gradually increasing to 60/40) to give Scheme 56 compound 4 (2.0 g, 46percent) as a colorless liquid. MS [ESI, MH+] = 166.06.
Reference: [1] Patent: WO2014/52365, 2014, A1, . Location in patent: Page/Page column 299-300
  • 2
  • [ 137654-21-8 ]
  • [ 500912-18-5 ]
Reference: [1] Patent: WO2014/52365, 2014, A1,
Historical Records

Related Functional Groups of
[ 500912-18-5 ]

Fluorinated Building Blocks

Chemical Structure| 886498-56-2

[ 886498-56-2 ]

2-(4-Fluoro-2-methoxyphenyl)acetonitrile

Similarity: 0.93

Chemical Structure| 119584-73-5

[ 119584-73-5 ]

2-Ethoxy-6-fluorobenzonitrile

Similarity: 0.82

Chemical Structure| 191014-55-8

[ 191014-55-8 ]

4-Fluoro-2-methoxybenzonitrile

Similarity: 0.81

Chemical Structure| 850565-37-6

[ 850565-37-6 ]

2-(4-Fluoro-3-methoxyphenyl)acetonitrile

Similarity: 0.81

Chemical Structure| 404-90-0

[ 404-90-0 ]

3-Fluoro-4-methoxylphenylacetonitrile

Similarity: 0.81

Aryls

Chemical Structure| 886498-56-2

[ 886498-56-2 ]

2-(4-Fluoro-2-methoxyphenyl)acetonitrile

Similarity: 0.93

Chemical Structure| 119584-73-5

[ 119584-73-5 ]

2-Ethoxy-6-fluorobenzonitrile

Similarity: 0.82

Chemical Structure| 191014-55-8

[ 191014-55-8 ]

4-Fluoro-2-methoxybenzonitrile

Similarity: 0.81

Chemical Structure| 850565-37-6

[ 850565-37-6 ]

2-(4-Fluoro-3-methoxyphenyl)acetonitrile

Similarity: 0.81

Chemical Structure| 404-90-0

[ 404-90-0 ]

3-Fluoro-4-methoxylphenylacetonitrile

Similarity: 0.81

Ethers

Chemical Structure| 886498-56-2

[ 886498-56-2 ]

2-(4-Fluoro-2-methoxyphenyl)acetonitrile

Similarity: 0.93

Chemical Structure| 119584-73-5

[ 119584-73-5 ]

2-Ethoxy-6-fluorobenzonitrile

Similarity: 0.82

Chemical Structure| 191014-55-8

[ 191014-55-8 ]

4-Fluoro-2-methoxybenzonitrile

Similarity: 0.81

Chemical Structure| 850565-37-6

[ 850565-37-6 ]

2-(4-Fluoro-3-methoxyphenyl)acetonitrile

Similarity: 0.81

Chemical Structure| 404-90-0

[ 404-90-0 ]

3-Fluoro-4-methoxylphenylacetonitrile

Similarity: 0.81

Nitriles

Chemical Structure| 886498-56-2

[ 886498-56-2 ]

2-(4-Fluoro-2-methoxyphenyl)acetonitrile

Similarity: 0.93

Chemical Structure| 119584-73-5

[ 119584-73-5 ]

2-Ethoxy-6-fluorobenzonitrile

Similarity: 0.82

Chemical Structure| 191014-55-8

[ 191014-55-8 ]

4-Fluoro-2-methoxybenzonitrile

Similarity: 0.81

Chemical Structure| 850565-37-6

[ 850565-37-6 ]

2-(4-Fluoro-3-methoxyphenyl)acetonitrile

Similarity: 0.81

Chemical Structure| 404-90-0

[ 404-90-0 ]

3-Fluoro-4-methoxylphenylacetonitrile

Similarity: 0.81