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[ CAS No. 225791-13-9 ] {[proInfo.proName]}

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Chemical Structure| 225791-13-9
Chemical Structure| 225791-13-9
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Product Details of [ 225791-13-9 ]

CAS No. :225791-13-9 MDL No. :MFCD08704797
Formula : C5H12ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :ZFSXKSSWYSZPGQ-JBUOLDKXSA-N
M.W : 137.61 Pubchem ID :17039404
Synonyms :
Chemical Name :cis-(1S,2R)-2-Aminocyclopentanol Hydrochloride

Calculated chemistry of [ 225791-13-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 34.87
TPSA : 46.25 ?2

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) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.38
Log Po/w (WLOGP) : 0.66
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.14
Consensus Log Po/w : 0.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.93
Solubility : 16.1 mg/ml ; 0.117 mol/l
Class : Very soluble
Log S (Ali) : -0.92
Solubility : 16.7 mg/ml ; 0.121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.2
Solubility : 220.0 mg/ml ; 1.6 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 225791-13-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 225791-13-9 ]

* 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.

  • Downstream synthetic route of [ 225791-13-9 ]

[ 225791-13-9 ] Synthesis Path-Downstream   1~10

  • 1
  • (S,R)-4,5,6,6a-tetrahydro-2-methyl-3aH-cyclopentoxazole hydrochloride [ No CAS ]
  • [ 225791-13-9 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In methanol; ethanol; C. Preparation of cis-2-aminocyclopentanol hydrochloride The 60.36 g of crude intermediate from Example 2B above were stirred with 566 ml of 10% hydrochloric acid solution at reflux for one hour. After cooling, the mixture was filtered and the filtrate was concentrated in vacuo. To the residue were added 200 ml of methanol and the mixture again concentrated in vacuo. Fifty milliliters of ethanol were added and the solution was placed in the refrigerator. The resulting precipitate was collected by filtration, washed with cold ethanol, and recrystallized from ethyl acetate/methanol to provide 20.18 g of the desired title intermediate, m.p. 182-184 C.
  • 2
  • [ 1345818-00-9 ]
  • [ 225791-13-9 ]
  • [ 1345818-04-3 ]
YieldReaction ConditionsOperation in experiment
60.3% With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 100℃; for 3h; A mixture of N-cyclopropyl-2-(2,5-dichloropyrimidin-4-yl)-l-(ethoxymethyl)-lH- indole-4-carboxamide (10 g, 25 mmol), (15',2i?)-2-aminocyclopentanol hydrochloride (4.1 g, 30 mmol) and DIPEA (5 mL, 30 mmol) in DMSO (70 mL) is stirred at 100 C for 3 h, then poured into water and extracted with EA. The combined extracts are washed with aqueous saturated sodium chloride, dried over Na2S04 and concentrated in vacuo. The residue is purified by chromatography on silica gel to give 2-{5-chloro-2-[(li?,25)-2- hydroxycyclopentylamino] pyrimidin-4-yl} -N-cyclopropyl- 1 -(ethoxymethyl)- lH-indole- 4-carboxamide (7 g, 60.3 %). MS (m/z): 470 (35C1) and 472 (37C1) (M+H)+ The above product (7 g, 14.9 mmol) is stirred with hydrogen chloride (6 M in methanol, 210 mL, 1.26 mol) at 45 C for 12 h. The precipitate is collected by filtration, washed with methanol and dried in vacuo to give the title compound (4.7 g, 70 %). MS (m z): 412 (35C1) and 414 (37C1) (M+H)+.
  • 3
  • [ 1572515-74-2 ]
  • [ 225791-13-9 ]
  • [ 1572511-91-1 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In dichloromethane; for 0.5h; General procedure: Procedure S2: A tube was charged with 3-[(4-fluoro-3-methyl-phenyl)carbamoyl]- benzenesulfonyl chloride (250 mg, 0.76 mmol) and an amine (1.1 eq) and CH2C12 (5 mL) was added. The solution was stirred, DIPEA (329 mu, 1.9 mmol, 2.5 eq) was added and the mixture was further stirred for 30 minutes. Then, HC1 (1M aq / 5 mL) was added and the mixture was stirred for 5 minutes more. Compound 172 Synthesis following procedure S2 with cis-(15',2i?)-2-aminocyclopentanol hydrochloride as amine. The formed precipitate was collected on a glassfilter and rinsed with CH2CI2 (2 x 5 mL). The precipitate was further purified using silica gel column chromatography (gradient elution: EtO Ac-heptane 0: 100 to 100:0). Drying in vacuo at 55C resulted in compound 172 as a bright white powder. Method G; Rt: 1.65 min. m/z: 392.9 (M+H)+ Exact mass: 392.1. DSC (From 30 to 300 C at 10C/min): 145 C.
  • 4
  • [ 1414772-61-4 ]
  • [ 225791-13-9 ]
  • [ 1610454-07-3 ]
YieldReaction ConditionsOperation in experiment
11% With sodium hydrogencarbonate; In butan-1-ol; at 150℃; for 72h; 150 mg (0.56 mmol) 3-(1-benzofur-2-yl)-6-chloroimidazo[1,2-b]pyridazine, 183.7 mg (1.34 mmol) <strong>[225791-13-9](1S,2R)-2-aminocyclopentanol hydrochloride</strong> (1:1) and 186.9 mg (2.23 mmol) sodium hydrogencarbonate in 5.0 mL butan-1-ol were stirred 72 h at 150C. The solvent was removed. The residue was purified by HPLC to yield 20 mg (11%). LC-MS (Method 2): Rt = 1.01 min; MS (ESIpos) m/z = 335 [M+H]+. 1H-NMR (300 MHz ,DMSO-d6), delta [ppm]= 1.54-2.12 (6H), 3.96-4.08 (1H), 4.29-4.36 (1H), 4.70-4.76 (1H), 6.90-6.97 (1H), 6.99-7.05 (1H), 7.20-7.32 (2H), 7.47-7.51 (1H), 7.56-7.61 (1H), 7.64-7.70 (1H), 7.74-7.80 (1H), 7.87-7.91 (1H)
  • 5
  • 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-2,3-dihydropyridazine-4-carboxylic acid [ No CAS ]
  • [ 225791-13-9 ]
  • 6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(1R,2S)-2-hydroxycyclopentyl]-3-oxo-2,3-dihydropyridazine-4-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
34 mg With dmap; 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 N,N-dimethyl-formamide; at 20℃; for 3h; A solution of 75 mg intermediate 17, 59.9 mg (1 S,2R)-2-amino-cyclopentanol hydrochloride (1 :1 ), 165.5 mg HATU, 0.1 1 mL ethyldiisopropylamine and 1 .3 mg 4-dimethylaminopyridine in 2 mL of DMF was stirred at room temperature for 3 hours. Then the reaction mixture was filtered and subjected to RP-HPLC (Instrument: Labomatic HD-3000 HPLC gradient pump, Labomatic Labocol Vario-2000 fraction collector; column: Chromatorex C-18 125 mm x 30 mm, eluent A: 0.1 % formic acid in water, eluent B: acetonitril; gradient: A 60% / B 40%? A 20% / B 80%; flow: 150 mL/min; UV-detection: 254 nm) to yield 34 mg 6-(4-chlorophenyl)-2-(3- fluorophenyl)-N-[(1 R,2S)-2-hydroxycyclopentyl]-3-oxo-2,3-dihydropyridazine-4-carboxamide. 1H NMR (400 MHz, DMSO-d6) delta ppm = 1 .45 - 1.66 (m, 3 H), 1 .66 - 1 .90 (m, 2 H), 1 .92 - 2.03 (m, 1 H), 3.97 - 4.1 1 (m, 2 H), 5.03 (d, 1 H), 7.35 - 7.41 (m, 1 H), 7.51 - 7.68 (m, 5 H), 7.97 - 8.03 (m, 2 H), 8.66 (s, 1 H), 9.67 - 9.74 (m, 1 H).
  • 6
  • 2-(3-fluorophenyl)-6-(4-methoxyphenyl)-3-oxo-2,3-dihydropyridazine-4-carboxylic acid [ No CAS ]
  • [ 225791-13-9 ]
  • 2-(3-fluorophenyl)-N-[(1R,2S)-2-hydroxycyclopentyl]-6-(4-methoxyphenyl)-3-oxo-2,3-dihydropyridazine-4-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
36 mg With dmap; 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 N,N-dimethyl-formamide; at 20℃; for 14h; A solution of 83 mg intermediate 2-(3-fluorophenyl)-6-(4-methoxyphenyl)-3-oxo-2,3- dihydropyridazine-4-carboxylic acid, 37 mg (1 S,2R)-2-aminocyclopentanol hydrochloride, 167 mg HATU, 0.12 mL ethyldiisopropylamine and 1 .3 mg 4-dimethylaminopyridine in 1 .6 mL of DMF was stirred at room temperature for 14 hours. Then the reaction mixture was filtered and subjected to RP-HPLC (Instrument: Waters Autopurificationsystem; column: Waters XBrigde C18 5mu 100x30mm; eluent A: water + 0.2 Vol-% aqueous ammonia (32%), eluent B: methanol; gradient: 0.00-0.50 min 32% B (25->70mL/min), 0.51-5.50 min 67-87% B (70mL/min), DAD scan: 210-400 nm) to yield 36 mg 2-(3-fluorophenyl)-N-(3-hydroxybutan-2-yl)-6-(4- methoxyphenyl)-3-oxo-2,3-dihydropyridazine-4-carboxamide. 1H NMR (400 MHz, DMSO-d6) delta ppm = 1 .45 - 1.68 (m, 3 H), 1 .70 - 1 .89 (m, 2 H), 1 .89 - 2.06 (m, 1 H), 3.82 (s, 3 H), 3.96 - 4.12 (m, 2 H), 5.02 (d, 1 H), 7.00 - 7.15 (m, 2 H), 7.29 - 7.45 (m, 1 H), 7.51 - 7.57 (m, 1 H), 7.57 - 7.69 (m, 2 H), 7.86 - 7.94 (m, 2 H), 8.62 (s, 1 H), 9.74 (d, 1 H).
  • 7
  • [ 32315-10-9 ]
  • [ 225791-13-9 ]
  • [ 135969-62-9 ]
YieldReaction ConditionsOperation in experiment
260 mg A mixture of <strong>[225791-13-9](1S,2R)-2-aminocyclopentanol hydrochloride</strong> (compound 27a, 500 mg, 3.63 mmol) and potassium hydroxide (1.83 g, 32.7 mmol) in water (25 mL) was stirred at 0 oC for 2 hours, then THF (50 mL) and triphosgene (2.16 g, 7.27 mmol) was added slowly, the reaction mixture was stirred at 0 oC for 2 hours. The reaction mixture was poured into 20 mL H2O and extracted with EtOAc twice (50 mL). The combined organic layer was washed with sat. aqueous sloution of NaHCO3 (50 mL) and brine (50 mL), dried over Na2SO4 and concentrated in vacuo. The residue was washed with n-heptane to give compound 27b (260 mg) as a white solid. LCMS (M+H+): 128.1.
  • 8
  • 6-(4-chlorophenyl)-3-oxo-2-(pyridin-3-yl)-2,3-dihydropyridazine-4-carboxylic acid [ No CAS ]
  • [ 225791-13-9 ]
  • 6-(4-chlorophenyl)-N-[(1R,2S)-2-hydroxycyclopentyl]-3-oxo-2-(pyridin-3-yl)-2,3-dihydropyridazine-4-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
35 mg With dmap; 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 N,N-dimethyl-formamide; at 20℃; for 1.5h; A solution of 75 mg intermediate 6-(4-chlorophenyl)-3-oxo-2-(pyridin-3-yl)-2,3-dihydropyridazine-4-carboxylic acid, 63 mg (1 S,2R)-2-aminocyclopentanol hydrochloride (1:1),174 mg HATU, 0.16 mL ethyldiisopropylamine and 1 mg 4-dimethylaminopyridine in 2 mL ofDMF was stirred at room temperature for 90 mm. Then the reaction mixture was filtered andsubjected to RP-HPLC (instrument: Labomatic HD-3000 HPLC gradient pump, LabomaticLabocol Vario-2000 fraction collector; column: Chromatorex C-18 125 mm x 30 mm, eluent A:0.lvol% formic acid in water, eluent B: acetonitrile; gradient: A 70% I B 30% - A 30% I B70%; flow: 150 mLlmin; UV-detection: 254 nm) to yield 35 mg 6-(4-chlorophenyl)-N-[(1 R,2S)-2-hydroxycyclopentyl]-3-oxo-2-(pyridin-3-yl)-2,3-d ihyd ropyridazine-4-carboxamide.1H NMR (400 MHz, DMSO-d6) 6 [ppm] = 1.46 - 1.64 (m, 3 H), 1.70 - 1.88 (m, 2 H), 1.92 - 2.03(m, 1 H), 3.99 -4.12 (m, 2 H), 5.04 (d, 1 H), 7.56 - 7.61 (m, 2 H), 7.61 - 7.66 (m, 1 H), 7.97 -8.03 (m, 2 H), 8.16 (ddd, 1 H), 8.66 - 8.70 (m, 2 H), 8.91 (d, 1 H), 9.67 (d, 1 H).
  • 9
  • 3-oxo-2-(pyridin-3-yl)-6-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridazine-4-carboxylic acid [ No CAS ]
  • [ 225791-13-9 ]
  • N-[(1R,2S)-2-hydroxycyclopentyl]-3-oxo-2-(pyridin-3-yl)-6-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridazine-4-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
59% With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 2h; 3-Oxo-2-(pyridin-3-yl)-6-[4-(trifluoromethyl )phenyl]-2 ,3-di hydropyridazi ne-4-carboxylic acid (50 mg, 0.138 mmol) was dissolved in anhydrous DMF (1.05 mL). (1S,2R)-2-Aminocyclopentanolhydrochloride (1:1) (38 mg, 0.28 mmol), N-ethyl-N-isopropylpropan-2-amine (157 pL, 0.90 mmol), and propane phosphonic acid anhydride (T3P, 122 pL, 50% in DMF, 208 pmol) were successively added. It was stirred for 2 h at rt. The reaction mixture was diluted with methanol and concentrated under vacuum. The residue was purified by RP-HPLC (column: X-Bridge 018 5pm 1 OOx3Omm, mobile phase: (water + 0.2 vol% aqueous ammonia (32%)) acetonitrile,gradient) to afford 36.5 mg (59%) of the title compound.1H-NMR (400MHz, DMSO-d6): 6 [ppm] = 1.46 - 1.65 (m, 3H), 1.70- 1.88 (m, 2H), 1.92-2.04(m, 1H), 3.99 -4.12 (m, 2H), 5.05 (d, 1H), 7.64 (ddd, 1H), 7.89 (d, 2H), 8.18 (ddd, 1H), 8.21 (d,2H), 8.70 (dd, 1H), 8.75 (s, 1H), 8.92 (d, 1H), 9.66 (d, 1H).= -2.1 (c = 1.00, methanol).
  • 10
  • C15H19F2NO4 [ No CAS ]
  • [ 225791-13-9 ]
  • tert-butyl [(2S)-2-[2,4-difluoro-6-([(1R,2S)-2-hydroxycyclopentyl]amino}methyl)phenoxy]propyl]carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
42% A solution of ( 1.V,2/?)-2-aminocyclopentanol HC1 salt (104 mg, 0.76 (0491) pmol) and A-3-2 (200 mg, 634 pmol) in dry MeOH (3.17 mL) was heated to 65 C for 1 hour. The reaction was cooled to room temperature and NaBFL (72 mg, 1.9 mmol) was added. The mixture was stirred for 2 hours then quenched with water (5 mL) and stirred for 5 min. The mixture was extracted with DCM (3 x 15 mL), dried with Na2S04 and concentrated under reduced pressure. Flash chromatography (ISCO system, silica (12 g), 0-20% methanol in dichloromethane) provided A-3 (108 mg, 270 pmol, 42% yield).
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