Home Cart 0 Sign in  
X

[ CAS No. 473732-86-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 473732-86-4
Chemical Structure| 473732-86-4
Chemical Structure| 473732-86-4
Structure of 473732-86-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 473732-86-4 ]

Related Doc. of [ 473732-86-4 ]

Alternatived Products of [ 473732-86-4 ]
Product Citations

Product Details of [ 473732-86-4 ]

CAS No. :473732-86-4 MDL No. :MFCD08438964
Formula : C9H12FN Boiling Point : -
Linear Structure Formula :- InChI Key :BWZFVQWUKNCKQL-VIFPVBQESA-N
M.W : 153.20 Pubchem ID :7258882
Synonyms :

Calculated chemistry of [ 473732-86-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.69
TPSA : 26.02 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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 2.35
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.2
Solubility : 0.963 mg/ml ; 0.00628 mol/l
Class : Soluble
Log S (Ali) : -1.98
Solubility : 1.62 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.111 mg/ml ; 0.000723 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 473732-86-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 473732-86-4 ]

* 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.

  • Downstream synthetic route of [ 473732-86-4 ]

[ 473732-86-4 ] Synthesis Path-Downstream   1~8

YieldReaction ConditionsOperation in experiment
70%
70%
70%
  • 2
  • [ 141-30-0 ]
  • [ 473732-86-4 ]
  • [ 1145786-50-0 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine In 1-methyl-pyrrolidin-2-one at 200℃; for 1.16667h; microwave irradiation; To a mixture of 3,6-dichloropyridazine (303 mg, 2.037 mmol) and di-isopropylethylamine (0.889 ml, 5.09 mmol) in λ/-methyl-2-pyrrolidone (1.1 11 ml) was added [(1 S)-1-(4- fluorophenyl)propyl]amine (312 mg, 2.037 mmol). This was sealed in a microwave vial (5ml) and irradiated with microwaves at 200 0C for 1 hour 10min. To the reaction mixture was added ethyl acetate (60ml) and the mixture was washed with 1 :1 water and sodium carbonate (2 times 80ml). The organic layer was retained and the aqueous extracted with ethyl acetate (3 times 40ml). The organic components were combined, washed with brine (50ml) and dried with magnesium sulphate. The solvent was then removed in vacuo to give a brown oil (606mg). This was purified via Biotage SP4 (7% ethyl acetate//-hexane (1 CV), 7 to 60% ethyl acetate//-hexane (1 OCV), 60% ethyl acetate//-hexane 2CV, 40+S column). The appropriate fractions were combined and the solvent removed in vacuo to give the title compound as an off-white solid (235mg).Ci3H1335CIFN3 requires 265; found 266 [M+H]+
  • 5
  • [ 473732-86-4 ]
  • [ 1415256-20-0 ]
  • C37H37FN2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: 1-((2'-(tert-butoxycarbonyl)biphenyl-4-yl)methyl)-2,3-dimethyl-1H-indole-5-carboxylic acid With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In dichloromethane for 0.0833333h; Stage #2: 4-fluoro-α-(S)-methylbenzylamine In dichloromethane at 20℃; for 0.5h;
  • 6
  • [ 456-03-1 ]
  • [ 473732-86-4 ]
YieldReaction ConditionsOperation in experiment
With 1,5-diaminopentane; pyridoxal 5'-phosphate; amine transaminase ATA256 enzyme In aq. buffer at 30℃; for 48h; Enzymatic reaction;
  • 7
  • [ 473732-86-4 ]
  • [ 913835-91-3 ]
  • 2-amino-N-[(2S)-butan-2-yl]-6-(5-[(1S)-1-(4-fluorophenyl)propyl]carbamoyl}thiophen- 3-yl)[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine; N-[(1H-1,2,3-benzotriazol-1-yloxy)(dimethylamino)methylene]-N-methylmethanaminium tetrafluoroborate / N,N-dimethyl-formamide / 4 h / 20 °C 2: anhydrous sodium carbonate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II) dichloromethane adduct / 1,4-dioxane; water monomer / 1 h / 90 °C
  • 8
  • [ 473732-86-4 ]
  • [ 913835-91-3 ]
  • (5-[(1S)-1-(4-fluorophenyl)propyl]carbamoyl}thiophen-3-yl)boronic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% With N-[(1H-1,2,3-benzotriazol-1-yloxy)(dimethylamino)methylene]-N-methylmethanaminium tetrafluoroborate; triethylamine In N,N-dimethyl-formamide at 20℃; for 4h; (5-[(1S)-1-(4-Fluorophenyl)propyl]carbamoyl}thiophen-3-yl)boronic acid A mixture of 4-boronothiophene-2-carboxylic acid (7.81 g, 45.4 mmol), (1S)-1-(4- fluorophenyl)propan-1-amine (7.65 g, 49.9 mmol), [(1H-benzotriazol-1- yl)oxy](dimethylamino)-N,N-dimethylmethaniminium tetrafluoroborate (16.0 g, 49.9 mmol) and triethylamine (7.6 mL, 54 mmol) in DMF (100 mL) was stirred at rt for 4 h. Water was added to the reaction mixture and it was extracted twice with ethyl acetate. The combined organic layers were washed with brine, dried over sodium sulfate and the solvent was removed in vacuo. The residue was purified by chromatography (in two batches; column: HP-Sphere C18 cartridge, 30 g; eluent A: water, eluent B: acetonitrile; 3.5 min 20 % B then 2.5 min 30 % B then 3.5 min 45 % B then 4.8 min 75 % B, 254/280 nm) to yield 11.7 g (100 % purity, 84 % yield) of the title compound. LC-MS (method 1): Rt = 1.44 min; MS (ESIpos): m/z = 308 [M+H]+ H-NMR (400 MHz, DMSO-d6) δ [ppm]: 0.86 - 0.92 (m, 3 H), 1.69 - 1.92 (m, 2 H), 4.79 - 4.93 (m, 1 H), 7.14 (t, 2 H), 7.38 - 7.45 (m, 2 H), 7.99 - 8.17 (m, 4 H), 8.77 (d, 1 H).
84% With N-[(1H-1,2,3-benzotriazol-1-yloxy)(dimethylamino)methylene]-N-methylmethanaminium tetrafluoroborate; triethylamine In N,N-dimethyl-formamide at 20℃; for 4h; (5-[(1S)-1-(4-Fluorophenyl)propyl]carbamoyl}thiophen-3-yl)boronic acid A mixture of 4-boronothiophene-2-carboxylic acid (7.81 g, 45.4 mmol), (1S)-1-(4- fluorophenyl)propan-1-amine (7.65 g, 49.9 mmol), [(1H-benzotriazol-1- yl)oxy](dimethylamino)-N,N-dimethylmethaniminium tetrafluoroborate (16.0 g, 49.9 mmol) and triethylamine (7.6 mL, 54 mmol) in DMF (100 mL) was stirred at rt for 4 h. Water was added to the reaction mixture and it was extracted twice with ethyl acetate. The combined organic layers were washed with brine, dried over sodium sulfate and the solvent was removed in vacuo. The residue was purified by chromatography (in two batches; column: HP-Sphere C18 cartridge, 30 g; eluent A: water, eluent B: acetonitrile; 3.5 min 20 % B then 2.5 min 30 % B then 3.5 min 45 % B then 4.8 min 75 % B, 254/280 nm) to yield 11.7 g (100 % purity, 84 % yield) of the title compound. LC-MS (method 1): Rt = 1.44 min; MS (ESIpos): m/z = 308 [M+H]+ H-NMR (400 MHz, DMSO-d6) δ [ppm]: 0.86 - 0.92 (m, 3 H), 1.69 - 1.92 (m, 2 H), 4.79 - 4.93 (m, 1 H), 7.14 (t, 2 H), 7.38 - 7.45 (m, 2 H), 7.99 - 8.17 (m, 4 H), 8.77 (d, 1 H).
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 473732-86-4 ]

Fluorinated Building Blocks

Chemical Structure| 239105-45-4

[ 239105-45-4 ]

(R)-1-(4-Fluorophenyl)propan-1-amine

Similarity: 1.00

Chemical Structure| 74877-10-4

[ 74877-10-4 ]

1-(4-Fluorophenyl)propan-1-amine

Similarity: 1.00

Chemical Structure| 1023289-46-4

[ 1023289-46-4 ]

(R)-1-(3-Fluoro-5-methylphenyl)propan-1-amine

Similarity: 0.97

Chemical Structure| 473732-57-9

[ 473732-57-9 ]

1-(3-Fluorophenyl)propan-1-amine

Similarity: 0.97

Chemical Structure| 1145786-74-8

[ 1145786-74-8 ]

(S)-1-(4-Fluorophenyl)propan-1-amine hydrochloride

Similarity: 0.97

Aryls

Chemical Structure| 239105-45-4

[ 239105-45-4 ]

(R)-1-(4-Fluorophenyl)propan-1-amine

Similarity: 1.00

Chemical Structure| 74877-10-4

[ 74877-10-4 ]

1-(4-Fluorophenyl)propan-1-amine

Similarity: 1.00

Chemical Structure| 1023289-46-4

[ 1023289-46-4 ]

(R)-1-(3-Fluoro-5-methylphenyl)propan-1-amine

Similarity: 0.97

Chemical Structure| 473732-57-9

[ 473732-57-9 ]

1-(3-Fluorophenyl)propan-1-amine

Similarity: 0.97

Chemical Structure| 1145786-74-8

[ 1145786-74-8 ]

(S)-1-(4-Fluorophenyl)propan-1-amine hydrochloride

Similarity: 0.97

Amines

Chemical Structure| 239105-45-4

[ 239105-45-4 ]

(R)-1-(4-Fluorophenyl)propan-1-amine

Similarity: 1.00

Chemical Structure| 74877-10-4

[ 74877-10-4 ]

1-(4-Fluorophenyl)propan-1-amine

Similarity: 1.00

Chemical Structure| 1023289-46-4

[ 1023289-46-4 ]

(R)-1-(3-Fluoro-5-methylphenyl)propan-1-amine

Similarity: 0.97

Chemical Structure| 473732-57-9

[ 473732-57-9 ]

1-(3-Fluorophenyl)propan-1-amine

Similarity: 0.97

Chemical Structure| 1145786-74-8

[ 1145786-74-8 ]

(S)-1-(4-Fluorophenyl)propan-1-amine hydrochloride

Similarity: 0.97