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[ CAS No. 4492-42-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 4492-42-6
Chemical Structure| 4492-42-6
Structure of 4492-42-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 4492-42-6 ]

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Product Details of [ 4492-42-6 ]

CAS No. :4492-42-6 MDL No. :MFCD19205374
Formula : C6H11N Boiling Point : -
Linear Structure Formula :- InChI Key :MKLFRAVVYRKTRH-UHFFFAOYSA-N
M.W : 97.16 Pubchem ID :23365036
Synonyms :

Calculated chemistry of [ 4492-42-6 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.08
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) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 0.7
Log Po/w (WLOGP) : 0.91
Log Po/w (MLOGP) : 1.0
Log Po/w (SILICOS-IT) : 0.92
Consensus Log Po/w : 1.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.82
Solubility : 14.8 mg/ml ; 0.152 mol/l
Class : Very soluble
Log S (Ali) : -0.82
Solubility : 14.6 mg/ml ; 0.15 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.53
Solubility : 28.6 mg/ml ; 0.294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.83

Safety of [ 4492-42-6 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P210-P240-P241-P242-P243-P260-P264-P270-P271-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P233-P403+P235-P405-P501 UN#:2733
Hazard Statements:H225-H302-H312-H332-H335-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4492-42-6 ]

* 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 [ 4492-42-6 ]

[ 4492-42-6 ] Synthesis Path-Downstream   1~18

  • 1
  • [ 24424-99-5 ]
  • [ 4492-42-6 ]
  • tert-butyl cyclopent-3-enylmethylcarbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
38% With triethylamine In methanol at 50℃; for 1h;
In tetrahydrofuran at 4 - 20℃; for 1.5h; 3.C The mixture obtained was allowed to cool down to 4 °C using an ice bath and 18.3 g of Boc-anhydride dissolved in 50 mL of THF was added. The mixture obtained was stirred at rt for 1.5 h, solvent was evaporated and the evaporation residue obtained was subjected to chromatography (silica, toluene/EtOAc = 99:1 - 95:5). 13.16 g of Example 3, Step C product in the form of a colorless oil was obtained.1 H-NMR (200 MHz, CDC13, δ, ppm, characteristic signals): 1.44 (s, 9H), 2.03 (m, 2H), 2.45 (m, 3H), 3.09 (bs, 2H), 5.65 (s, 2H). MS-ESI+ (m/z): 395 (2M + H), 142 ( M - tBu). TLC: toluene/EtOAc = 9: 1, Rf = 0.5.
YieldReaction ConditionsOperation in experiment
Cyclopentencarboxamid, LiAlH4;
  • 3
  • [ 4492-42-6 ]
  • N-Boc trans-3-(aminomethyl)cyclopentan-1-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 38 percent / Et3N / methanol / 1 h / 50 °C 2.1: BH3*THF / tetrahydrofuran / 0 - 20 °C 2.2: H2O2; NaOH / H2O; tetrahydrofuran / 20 °C
  • 4
  • [ 4492-42-6 ]
  • N-Boc cis-3-(aminomethyl)cyclopentan-1-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 38 percent / Et3N / methanol / 1 h / 50 °C 2.1: BH3*THF / tetrahydrofuran / 0 - 20 °C 2.2: H2O2; NaOH / H2O; tetrahydrofuran / 20 °C
  • 5
  • [ 4492-42-6 ]
  • C11H21NO3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: tetrahydrofuran / 1.5 h / 4 - 20 °C 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 1 h / 0 - 20 °C 2.2: 0.17 h 3.1: tetrabutyl-ammonium chloride / toluene / 20 h / 20 °C 4.1: hydrazine hydrate / water; acetonitrile / 0.5 h / 20 °C 4.2: 0.08 h
  • 6
  • [ 4492-42-6 ]
  • [ 1365028-56-3 ]
  • [ 1364687-30-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: tetrahydrofuran / 1.5 h / 4 - 20 °C 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 1 h / 0 - 20 °C 2.2: 0.17 h
  • 7
  • [ 4492-42-6 ]
  • thiobenzoic acid S-[4-(tert-butoxycarbonylaminomethyl)-2-hydroxycyclopentyl]ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: tetrahydrofuran / 1.5 h / 4 - 20 °C 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 1 h / 0 - 20 °C 2.2: 0.17 h 3.1: tetrabutyl-ammonium chloride / toluene / 20 h / 20 °C
  • 8
  • [ 4492-42-6 ]
  • 14-O-[4-tert-butoxycarbonylaminomethyl-2-hydroxycyclopentylsulfanyl]acetyl}mutilin [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: tetrahydrofuran / 1.5 h / 4 - 20 °C 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 1 h / 0 - 20 °C 2.2: 0.17 h 3.1: tetrabutyl-ammonium chloride / toluene / 20 h / 20 °C 4.1: hydrazine hydrate / water; acetonitrile / 0.5 h / 20 °C 4.2: 0.08 h 5.1: DBN / acetonitrile / 4 h / 20 °C
  • 9
  • [ 4492-42-6 ]
  • 14-O-[4-aminomethyl-2-hydroxycyclopentylsulfanyl]acetyl}mutilin [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: tetrahydrofuran / 1.5 h / 4 - 20 °C 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 1 h / 0 - 20 °C 2.2: 0.17 h 3.1: tetrabutyl-ammonium chloride / toluene / 20 h / 20 °C 4.1: hydrazine hydrate / water; acetonitrile / 0.5 h / 20 °C 4.2: 0.08 h 5.1: DBN / acetonitrile / 4 h / 20 °C 6.1: hydrogenchloride / diethyl ether; dichloromethane; water / 16 h / 20 °C
  • 10
  • [ 4492-42-6 ]
  • 14-O-[4-aminomethyl-2-hydroxycyclopentylsulfanyl]acetyl}mutilin hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1.1: tetrahydrofuran / 1.5 h / 4 - 20 °C 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 1 h / 0 - 20 °C 2.2: 0.17 h 3.1: tetrabutyl-ammonium chloride / toluene / 20 h / 20 °C 4.1: hydrazine hydrate / water; acetonitrile / 0.5 h / 20 °C 4.2: 0.08 h 5.1: DBN / acetonitrile / 4 h / 20 °C 6.1: hydrogenchloride / diethyl ether; dichloromethane; water / 16 h / 20 °C 7.1: hydrogenchloride / diethyl ether; dichloromethane / 0.17 h
  • 11
  • [ 4492-42-6 ]
  • 14-O-[4-[(2,2-dimethylpropylamino)methyl]-2-hydroxycyclopentylsulfanyl]acetyl}mutilin hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1.1: tetrahydrofuran / 1.5 h / 4 - 20 °C 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 1 h / 0 - 20 °C 2.2: 0.17 h 3.1: tetrabutyl-ammonium chloride / toluene / 20 h / 20 °C 4.1: hydrazine hydrate / water; acetonitrile / 0.5 h / 20 °C 4.2: 0.08 h 5.1: DBN / acetonitrile / 4 h / 20 °C 6.1: hydrogenchloride / diethyl ether; dichloromethane; water / 16 h / 20 °C 7.1: sodium tris(acetoxy)borohydride / dichloromethane / 24 h
  • 12
  • [ 4492-42-6 ]
  • 14-O-[2-hydroxy-4-[(2,2,2-trifluoroacetylamino)methyl]cyclopentylsulfanyl]acetyl}mutilin [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: tetrahydrofuran / 1.5 h / 4 - 20 °C 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 1 h / 0 - 20 °C 2.2: 0.17 h 3.1: tetrabutyl-ammonium chloride / toluene / 20 h / 20 °C 4.1: hydrazine hydrate / water; acetonitrile / 0.5 h / 20 °C 4.2: 0.08 h 5.1: DBN / acetonitrile / 4 h / 20 °C 6.1: dichloromethane / 7 h / 20 °C
  • 13
  • [ 7686-77-3 ]
  • [ 4492-42-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / Reflux 1.2: 20 °C 2.1: 4-methyl-morpholine / tetrahydrofuran / 20 h / 20 °C 3.1: sodium azide / N,N-dimethyl-formamide / 20 h / 60 °C 4.1: water; triphenylphosphine / tetrahydrofuran / 4 h / 80 °C
  • 14
  • [ 25125-21-7 ]
  • [ 4492-42-6 ]
  • 15
  • [ 321386-75-8 ]
  • [ 4492-42-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium azide / N,N-dimethyl-formamide / 20 h / 60 °C 2: water; triphenylphosphine / tetrahydrofuran / 4 h / 80 °C
  • 16
  • [ 1364687-10-4 ]
  • [ 4492-42-6 ]
YieldReaction ConditionsOperation in experiment
With water; triphenylphosphine In tetrahydrofuran at 80℃; for 4h; 3.C 18.6 g of this crude azide product was dissolved in 150 mL of THF and 5 mL of water. To the mixture obtained 26.17 g of triphenylphosphine was added and the reaction mixture obtained was stirred at 80 °C for 4 h.
  • 17
  • [ 773-64-8 ]
  • [ 4492-42-6 ]
  • (E)-N-(1-(cyclopent-3-en-1-yl)-2,3-diphenylallyl)-2,4,6-trimethylbenzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 20 °C / Inert atmosphere; Glovebox 2: bis(1,5-cyclooctadiene)nickel (0); potassium phosphate; dicyclohexylphenylphosphine / 1,4-dioxane / 24 h / 120 °C / Inert atmosphere; Glovebox
  • 18
  • [ 773-64-8 ]
  • [ 4492-42-6 ]
  • N-(cyclopent-3-en-1-ylmethyl)-2,4,6-trimethylbenzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dichloromethane at 20℃; Inert atmosphere; Glovebox;
Same Skeleton Products
Historical Records

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[ 4492-42-6 ]

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