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[ CAS No. 173987-24-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 173987-24-1
Chemical Structure| 173987-24-1
Structure of 173987-24-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 173987-24-1 ]

CAS No. :173987-24-1 MDL No. :MFCD22836507
Formula : C5H10ClN Boiling Point : -
Linear Structure Formula :- InChI Key :AJKFBGIRKUYQBB-UHFFFAOYSA-N
M.W : 119.59 Pubchem ID :71353516
Synonyms :

Calculated chemistry of [ 173987-24-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.98
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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 1.24
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 0.44
Consensus Log Po/w : 0.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.09
Solubility : 9.67 mg/ml ; 0.0809 mol/l
Class : Very soluble
Log S (Ali) : -1.16
Solubility : 8.35 mg/ml ; 0.0698 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.71
Solubility : 23.5 mg/ml ; 0.197 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 173987-24-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3263
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 173987-24-1 ]

* 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 [ 173987-24-1 ]

[ 173987-24-1 ] Synthesis Path-Downstream   1~20

  • 1
  • [ 173987-24-1 ]
  • [ CAS Unavailable ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
79% With dmap; dicyclohexyl-carbodiimide In N,N-dimethyl-formamide for 2h; Ambient temperature;
  • 2
  • [ 173987-24-1 ]
  • [ 676144-98-2 ]
  • [ 676144-99-3 ]
YieldReaction ConditionsOperation in experiment
With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide
  • 3
  • [ 892395-36-7 ]
  • [ 173987-24-1 ]
  • [ 1092399-20-6 ]
YieldReaction ConditionsOperation in experiment
2.2 mg With triethylamine In dichloromethane at 0℃; for 0.333333h;
  • 4
  • [ 918106-28-2 ]
  • [ 173987-24-1 ]
  • [ 1227780-08-6 ]
YieldReaction ConditionsOperation in experiment
35% With N-ethyl-N,N-diisopropylamine In 1,4-dioxane at 50℃; for 20h; Inert atmosphere;
  • 6
  • [ CAS Unavailable ]
  • [ 173987-24-1 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
40% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride at 20℃; for 3h; 4 An alkyne-substituted analog EA-3 was made by reacting the phenylbenzoic acid analogwith 1-amino-4-pentyne hydrochloride. The benzoic acid was treated with EDCI (1-ethyl-3-(3-dimethylaminopropyl)carbodiimide) and 4-pentyn- 1-amine in dimethylformamide at room temperature. After 3 h the reaction was purified directly by reversed-phase preparative HPLC to yield the amide product. The yield was 40%.
  • 8
  • [ 331-39-5 ]
  • 1-amino-pent-4-yne hydrochloride [ No CAS ]
  • C14H15NO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In N,N-dimethyl-formamide at 26℃; for 18h; 5.2.2 Representative procedure B for 81 Cu(I)-catalyzed (3+2) cycloaddition of alkyne and azide General procedure: The coupling reaction of 82 3,4-dihydroxycinnamic acid (540mg, 3.0mmol) with 83 propargylamine (198mg, 3.6mmol) was performed in the presence of EDCI, 84 HOBt and 85 Et3N in anhydrous 86 DMF at 27°C for 18h to give the 87 caffeic amide 17 (610mg, 93% yield). A solution of 1,4-bis(azidomethyl)benzene [50] (20, 45.2mg, 0.24mmol), CuSO4•5H2O (5.2mg, 0.024mmol), sodium ascorbate (4.8mg, 0.024mmol) and caffeic amide 17 (126mg, 0.58mmol) in H2O/THF (1:1, 10mL) was stirred at 40°C for 12h, and then concentrated under reduced pressure. The residue was washed with water (2×10mL), EtOAc (2×10mL), and CH2Cl2 (2×10mL), and dried under reduced pressure to give compound 7 (102mg, 67% yield).
  • 9
  • [ 586379-64-8 ]
  • [ 173987-24-1 ]
  • [ 2550397-96-9 ]
YieldReaction ConditionsOperation in experiment
73% Stage #1: 3-(5-bromo-4-((2,4-difluorobenzyl)oxy)-6-methyl-2-oxopyridin-1(2H)-yl)-4-methylbenzoic acid With ethyl cyanoglyoxylate-2-oxime; diisopropyl-carbodiimide In N,N-dimethyl-formamide at 0℃; for 0.25h; Stage #2: 1-amino-pent-4-yne hydrochloride With triethylamine In N,N-dimethyl-formamide at 0℃; General procedure D. Amide formation. General procedure: The carboxylic acid (1.00 equiv) was dissolved in anhydrous DMF, cooled to 0°C, then added Oxyma (ethyl cyanohydroxyiminoacetate) (1.66 equiv.) and DIC (N,N′-diisopropylcarbodiimide) (1.66 equiv.). After 15 min the solution turned yellow, then NEt3(1.66 mL) was added, followed by the corresponding amine starting material (1.10 equiv).The reaction was left 18 - 24 h before quenching with water. The mixture was separatedbetween EtOAc and water, then the aqueous layer re-extracted using EtOAc. The combinedorganic layers were washed with brine, dried over MgSO4, and then concentrated by rotary evaporator under reduced pressure. The corresponding crude amide was then purified by flashcolumn chromatography.
  • 10
  • [ 1215106-19-6 ]
  • [ 173987-24-1 ]
  • [ 2488904-62-5 ]
YieldReaction ConditionsOperation in experiment
74% Stage #1: 3-(3-nitropyridin-4-yl)benzoic acid; 1-amino-pent-4-yne hydrochloride With triethylamine In N,N-dimethyl-formamide at 0℃; Inert atmosphere; Stage #2: With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate In N,N-dimethyl-formamide at 0 - 20℃; Inert atmosphere;
  • 11
  • [ 30651-24-2 ]
  • [ 173987-24-1 ]
  • [ 2488904-63-6 ]
YieldReaction ConditionsOperation in experiment
85% Stage #1: 5-nitropicolinic acid; 1-amino-pent-4-yne hydrochloride With triethylamine In N,N-dimethyl-formamide at 0℃; Inert atmosphere; Stage #2: With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate In N,N-dimethyl-formamide at 0 - 20℃; Inert atmosphere;
  • 12
  • [ 835616-60-9 ]
  • [ 173987-24-1 ]
  • [ 2154356-75-7 ]
YieldReaction ConditionsOperation in experiment
24% With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 80℃; for 16h; Inert atmosphere; 57.a a) 2-(2.6-dioxopiperidin-3-yl)-4-(pent-4-vn-l-ylamino)isoindoline-1.3-dione To a solution of 2-(2,6-dioxo-3-piperidyl)-4-fluoro-isoindoline-l,3-dione (0.5 g, 1.81 mmol) in DMSO (5 mL) was added pent-4-yn-l -amine hydrochloride (541 mg, 4.52 mmol) followed by DIPEA (701 mg, 5.43 mmol) at room temperature under nitrogen atmosphere. The reaction mixture was heated at 80 °C for 16 h. Reaction mixture was cooled to room temperature, added to water, resulting solid was filtered, washed with water and dried to afford title compound (0.18 g, 450 umol, 24% yield) as a light yellow solid. MS (ESI): 339.9 ([M+H]+).
  • 13
  • [ 2488904-63-6 ]
  • [ 173987-24-1 ]
  • [ 2488904-62-5 ]
YieldReaction ConditionsOperation in experiment
74% With benzotriazole-1-yl-oxy-tris-pyrrolidino-phosphonium hexafluorophosphate; triethylamine In N,N-dimethyl-formamide at 0℃; Inert atmosphere; General procedure K: Amide couplings of aromatic amines or carboxylic acids with 5- hexynoic acid or propargylamine/4-pentyne-1 -amine General procedure: The appropriate carboxylic acid (1 equiv.), amine (1 equiv.) and Et3N (1 equiv.) were dissolved in dry DMF under an atmosphere of argon. The mixture was cooled to 0°C and pyBOP (1 equiv.) was added. The mixture was stirred overnight, allowing it to slowly reach r.t. It was then diluted with H2O and extracted with EtOAc. The combined organic layers were dried (MgSO4) and the solvents evaporated. Crude products were purified by flash column chromatography.
  • 15
  • [ CAS Unavailable ]
  • [ 173987-24-1 ]
  • [ 2815268-63-2 ]
YieldReaction ConditionsOperation in experiment
67% With triethylamine In dichloromethane at 20℃; for 72h;
  • 16
  • [ CAS Unavailable ]
  • [ 173987-24-1 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
In lithium hydroxide monohydrate; acetonitrile at 55℃; for 16h; Sealed tube; 7; 7b Example 7b: 3-O-Decladinose-3-keto-6-O-methyl-11-dehydroxy-11-N-(4-pentynyl)-11,12-carbamate erythromycin Synthesis of Prime A (Compound 8b) According to general preparation method I, compound 6 (1.000 g, 1.41 mmol) and pentynylamine hydrochloride (0.509 g, 4.26 mmol) were dissolved in 3 mL of solvent (acetonitrile/water=9/1), sealed and heated to 55°C , TLC monitoring, the reaction is about 16h. After the reaction, the reaction solution was diluted with dichloromethane, washed once with half-saturated brine to remove hydrochloric acid, and the dichloromethane was spin-dried to obtain compound 7b.
  • 17
  • [ 199276-58-9 ]
  • [ 173987-24-1 ]
YieldReaction ConditionsOperation in experiment
71 % Stage #1: 5-azidopent-1-yne With triphenylphosphine In diethyl ether at 20℃; Stage #2: With hydrogenchloride In diethyl ether; water
  • 18
  • [ 173987-24-1 ]
  • [ 15252-44-5 ]
YieldReaction ConditionsOperation in experiment
50 % With sodium hydroxide In water
  • 19
  • [ 51751-44-1 ]
  • [ 173987-24-1 ]
  • [ CAS Unavailable ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
37 % With tris-(dibenzylideneacetone)dipalladium(0); sodium methylate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In toluene at 130℃; Inert atmosphere; Sealed tube;
  • 20
  • [ 14267-92-6 ]
  • [ 173987-24-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium azide / N,N-dimethyl-formamide / 36 h / 55 °C 2.1: triphenylphosphine / diethyl ether / 14 h / 20 °C 2.2: 3 h
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