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[ CAS No. 64030-44-0 ] {[proInfo.proName]}

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Chemical Structure| 64030-44-0
Chemical Structure| 64030-44-0
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Product Details of [ 64030-44-0 ]

CAS No. :64030-44-0 MDL No. :MFCD00015890
Formula : C11H16N2 Boiling Point : -
Linear Structure Formula :- InChI Key :MCHWKJRTMPIHRA-NSHDSACASA-N
M.W :176.26 Pubchem ID :6950385
Synonyms :

Calculated chemistry of [ 64030-44-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 59.58
TPSA : 24.06 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 2.03
Log Po/w (WLOGP) : 1.28
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 2.03
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 0.778 mg/ml ; 0.00441 mol/l
Class : Soluble
Log S (Ali) : -2.16
Solubility : 1.21 mg/ml ; 0.00687 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0292 mg/ml ; 0.000166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 64030-44-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3267
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 64030-44-0 ]

* 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 [ 64030-44-0 ]

[ 64030-44-0 ] Synthesis Path-Downstream   1~80

  • 1
  • [ 5837-72-9 ]
  • [ 64030-44-0 ]
  • (E)-3-((S)-2-Phenyl-hexahydro-pyrrolo[1,2-c]imidazol-3-yl)-acrylic acid methyl ester [ No CAS ]
  • 2
  • [ 36598-86-4 ]
  • [ 64030-44-0 ]
  • [ 110638-51-2 ]
  • [ 110715-37-2 ]
  • 3
  • methyl glyoxylate methyl hemi-acetal [ No CAS ]
  • [ 64030-44-0 ]
  • [ 71350-58-8 ]
YieldReaction ConditionsOperation in experiment
100% In toluene; for 1.5h;Heating / reflux; 1.89 g of methyl hydroxymethoxyacetate are added to a solution of 2.64 g of the compound obtained in the preceding stage in 25 ml of toluene and then the mixture is heated at reflux for 1 hour 30 minutes while azeotropically removing the water formed. The reaction mixture is allowed to return to AT, 25 ml of water are added to dissolve the insoluble materials, the organic phase is dried over MgSO4 and the solvent is evaporated under vacuum. 3.67 g of the expected product are obtained.Yield: quantitative.1H NMR: δ (ppm): 1.4-2.0: m: 4H, 2.6: m: 1H, 3.1: m: 2H, 3.5: m: 1H; 3.6: s: 3H, 3.8: m: 1H, 4.8: s: 1H; 6.4: d.d: 2H, 6.6: dd: 1H; 7.1: dd: 2H.
  • 6
  • [ 64030-44-0 ]
  • [ 104125-22-6 ]
  • [ 110638-53-4 ]
  • [ 110715-39-4 ]
  • 8
  • [ 64030-44-0 ]
  • [ 1079-66-9 ]
  • (S)-ProNNP [ No CAS ]
  • 10
  • (2S)-N-phenylpyrrolidine-2-carboxamide [ No CAS ]
  • [ 64030-44-0 ]
YieldReaction ConditionsOperation in experiment
90% With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20℃;Inert atmosphere; General procedure: To a solution of aminoamide 3a (190 mg, 1.0 mmol) inTHF (10 mL) LiAlH4 (152 mg, 4.0 mmol) was added in fourtimes at 0oC. After stirring at room temperature for 24 h,water (5 mL) and saturated NaHCO3 solution (5 mL) wereadded to quench the reaction. Filtration, concentration, andpurification by CC gave the product 4a as colorless oil (160mg, 0.9 mmol, 90% yield). The NMR spectral data match thepreviously published data [39]. Analogous compounds 4b-ewere prepared according to a procedure similar to that of 4a.
77% General procedure: To a completely dry 10 mL round bottomed flask, NaBH4 (80 mg or 2.1 mmol) and dry THF (5 mL) were added and stirred for 5-10 min at 0 C followed by the addition of (S)-2-(alkyl/arylcarbamoyl)pyrrolidine (0.525 mmol). The reaction mixture was again stirred for 10-15 min and then a boron trifluoride:etherate (1:1) solution (4.68 equiv) was added slowly to the reaction mixture using a dropping funnel. The mixture was again stirred for 3 h at 0 C and then refluxed for 10-12 h followed by quenching with methanol at room temperature until the effervescence ceased. The solvent was distilled on a water bath under reduced pressure. The residue was cooled to 0 C and 6 M HCl (10 mL) was added to it. The resulting mixture was refluxed for 1 h in an oil bath and cooled to room temperature. The mixture was washed with ethyl acetate (2 × 8 mL) and ether (2 × 8 mL) to remove any organic impurities. The mixture was again cooled to 0 C and a chilled solution of 4 M NaOH was added slowly to it with stirring until it attained a pH in the range of 9-10. The aqueous solution was extracted with dichloromethane (3 × 30 mL) and the organic extract was dried over anhydrous sodium sulfate and distilled to obtain (S)-2-(N-alkyl/arylaminometh-1-yl)pyrrolidine in 62-79% yield.
76% 80 ml of a 1M solution of lithium aluminum hydride in THF are heated to reflux under a nitrogen atmosphere and a solution of 12 g of the compound obtained in the preceding stage in 120 ml of THF is slowly added. The reaction mixture is allowed to return to AT, 3 ml of water, 3 ml of 10N NaOH and 9 ml of water are carefully added, and the mixture is left stirring overnight at AT. The mixture is filtered and the filtrate is concentrated under vacuum. The oil obtained is distilled under vacuum (B.p.=158-164 C./1 mbar). 8.6 g of the expected product are obtained.Yield: 76%.1H NMR: δ (ppm): 1.1: m: 2H, 1.6: m: 2H, 2.6-2.8: m: 4H, 3.1: m: 1H, 5.3: t: 1H, 6.4: m: 3H, 7.0: m: 2H.
  • 12
  • [ 64030-44-0 ]
  • [ 16523-54-9 ]
  • C35H58N2P2 [ No CAS ]
  • 13
  • [ 69803-59-4 ]
  • [ 64030-44-0 ]
  • (3R,7aS)-3-[2-(Diphenyl-phosphinoyl)-ethyl]-2-phenyl-hexahydro-pyrrolo[1,2-c]imidazole [ No CAS ]
  • 14
  • [ 1498-56-2 ]
  • [ 64030-44-0 ]
  • (1S,3aS)-2-Phenyl-1-piperidin-1-yl-hexahydro-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide [ No CAS ]
  • (1R,3aS)-2-Phenyl-1-piperidin-1-yl-hexahydro-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide [ No CAS ]
  • 16
  • [ 142-08-5 ]
  • [ 64030-44-0 ]
  • (S)-2-Phenyl-1-(pyridin-2-yloxy)-hexahydro-pyrrolo[1,2-c][1,3,2]diazaphosphole [ No CAS ]
  • 17
  • [ 586-98-1 ]
  • [ 64030-44-0 ]
  • (S)-2-Phenyl-1-(pyridin-2-ylmethoxy)-hexahydro-pyrrolo[1,2-c][1,3,2]diazaphosphole [ No CAS ]
  • 18
  • [ 148-24-3 ]
  • [ 64030-44-0 ]
  • (2R,5S)-Quiphos [ No CAS ]
  • 19
  • [ 64030-44-0 ]
  • [ 203436-13-9 ]
  • [9-Isopropyl-2-((S)-2-phenylaminomethyl-pyrrolidin-1-yl)-9H-purin-6-yl]-(4-methoxy-benzyl)-amine [ No CAS ]
  • 20
  • [ 824-72-6 ]
  • [ 64030-44-0 ]
  • (2S,5S)-1,3-diaza-2-phospha-2-oxo-2,3-diphenylbicyclo(3.3.0)octane [ No CAS ]
  • (2R,5S)-1,3-diaza-2-phospha-2-oxo-2,3-diphenylbicyclo(3.3.0)octane [ No CAS ]
  • 21
  • [ 64030-44-0 ]
  • [ 6143-71-1 ]
  • [ 190898-97-6 ]
  • 22
  • [ 64030-44-0 ]
  • [ 246225-38-7 ]
  • <i>N</i>,<i>N</i>-diisopropyl-2-(1-methoxy-1-methyl-ethyl)-6-(2-phenyl-hexahydro-pyrrolo[1,2-<i>c</i>]imidazol-3-yl)-benzamide [ No CAS ]
  • 23
  • [ 64030-44-0 ]
  • [ 246225-39-8 ]
  • <i>N</i>,<i>N</i>-dicyclohexyl-2,4-dimethyl-6-(2-phenyl-hexahydro-pyrrolo[1,2-<i>c</i>]imidazol-3-yl)-benzamide [ No CAS ]
  • 26
  • [ 64030-44-0 ]
  • [ 82495-65-6 ]
  • ESPHOS [ No CAS ]
  • 27
  • [ 64030-44-0 ]
  • [ 110904-84-2 ]
  • SEMI-ESPHOS [ No CAS ]
  • 28
  • [ 109-00-2 ]
  • [ 64030-44-0 ]
  • 2-phenyl-1-(pyridin-3-yloxy)-hexahydro-pyrrolo[1,2-<i>c</i>][1,3,2]diazaphopsphole [ No CAS ]
  • 29
  • [ 64030-44-0 ]
  • [ 108-95-2 ]
  • [ 735278-45-2 ]
  • 30
  • [ 64030-44-0 ]
  • [ 108-98-5 ]
  • 2-phenyl-1-phenylsulfanyl-hexahydro-pyrrolo[1,2-<i>c</i>][1,3,2]diazaphopsphole [ No CAS ]
  • 31
  • [ 95-56-7 ]
  • [ 64030-44-0 ]
  • [ 887280-21-9 ]
  • 32
  • [ 64030-44-0 ]
  • [ 95-48-7 ]
  • 2-phenyl-1-<i>o</i>-tolyloxy-hexahydro-pyrrolo[1,2-<i>c</i>][1,3,2]diazaphopsphole [ No CAS ]
  • 33
  • [ 576-26-1 ]
  • [ 64030-44-0 ]
  • 1-(2,6-dimethyl-phenoxy)-2-phenyl-hexahydro-pyrrolo[1,2-<i>c</i>][1,3,2]diazaphopsphole [ No CAS ]
  • 34
  • [ 64030-44-0 ]
  • [ 90-43-7 ]
  • [ 1012370-59-0 ]
  • 35
  • [ 64030-44-0 ]
  • 3-(Triethylsilyl)biphenyl-2-ol [ No CAS ]
  • 2-phenyl-1-(3-triethylsilanyl-biphenyl-2-yloxy)-hexahydro-pyrrolo[1,2-<i>c</i>][1,3,2]diazaphopsphole [ No CAS ]
  • 37
  • [ 64030-44-0 ]
  • [ 289670-84-4 ]
  • (5S)-2-(2-methylphenyl)-3-phenyl-1,3-diaza-2-phosphabicyclo[3.3.0]octane [ No CAS ]
  • 38
  • [ 6961-25-7 ]
  • [ 64030-44-0 ]
  • [ 1608-26-0 ]
  • (2R,5S)-3-phenyl-2-(2-phenyl-8-quinolinoxy)-1,3-diaza-2-phosphabicyclo[3.3.0]octane [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% Stage #1: (2S)-2-(anilinomethyl)pyrrolidine; Hexamethylphosphorous triamide In toluene for 2h; Heating; Stage #2: 2-phenyl-8-hydroxy-quinoline In toluene for 2h; Heating;
  • 39
  • [ 64030-44-0 ]
  • [ 132898-96-5 ]
  • (S)-5-{1-[2-(anilinomethyl)pyrrolidnyl]sulfonyl}isatin [ No CAS ]
  • 40
  • [ 64030-44-0 ]
  • [ 84998-49-2 ]
  • (2S,5S)-2-(2-trimethylsiloxyphenyl)-3-phenyl-1,3-diaza-2-phosphabicyclo[3.3.0]-octane [ No CAS ]
  • 41
  • [ 64030-44-0 ]
  • [ 182196-17-4 ]
  • (2S,5S)-2-(2-trimethylsiloxy-3,5-ditert-butylphenyl)-3-phenyl-1,3-diaza-2-phosphabicyclo[3.3.0]-octane [ No CAS ]
  • 42
  • [ 64030-44-0 ]
  • 2-[bis(dimethylamino)phosphanyl]-4-methylphenyl trimethylsilyl ether [ No CAS ]
  • (2S,5S)-2-(2-trimethylsiloxy-5-methylphenyl)-3-phenyl-1,3-diaza-2-phosphabicyclo[3.3.0]-octane [ No CAS ]
  • 43
  • [ 64030-44-0 ]
  • 2-[bis(dimethylamino)phosphanyl]-4-chlorophenyl trimethylsilyl ether [ No CAS ]
  • (2S,5S)-2-(2-trimethylsiloxy-5-chlorophenyl)-3-phenyl-1,3-diaza-2-phosphabicyclo[3.3.0]-octane [ No CAS ]
  • 44
  • [ 64030-44-0 ]
  • [ 438206-96-3 ]
  • [ 438207-03-5 ]
  • 45
  • [ 64030-44-0 ]
  • [ 110715-46-3 ]
  • 46
  • [ 53912-80-4 ]
  • [ 64030-44-0 ]
  • (2R,5S,2'S)-2-[(1'-benzylpyrrolidin-2'-yl)methoxy]-3-phenyl-1,3-diaza-2-phosphabicyclo[3.3.0]octane [ No CAS ]
  • 48
  • [ 77420-44-1 ]
  • [ 64030-44-0 ]
  • <i>N</i>,<i>N</i>-diethyl-2-(2-phenyl-hexahydro-pyrrolo[1,2-<i>c</i>]imidazol-3-yl)-benzamide [ No CAS ]
  • 49
  • [ 64030-44-0 ]
  • [ 148160-21-8 ]
  • 2-((3R,7aS)-2-Phenyl-hexahydro-pyrrolo[1,2-c]imidazol-3-yl)-naphthalene-1-carboxylic acid diethylamide [ No CAS ]
  • 50
  • [ 64030-44-0 ]
  • [ 246517-35-1 ]
  • 2-((3R,7aS)-2-Phenyl-hexahydro-pyrrolo[1,2-c]imidazol-3-yl)-naphthalene-1-carboxylic acid diisopropylamide [ No CAS ]
  • 51
  • [ 64030-44-0 ]
  • [ 246225-38-7 ]
  • <i>N</i>,<i>N</i>-diisopropyl-2-(1-methoxy-1-methyl-ethyl)-6-(2-phenyl-hexahydro-pyrrolo[1,2-<i>c</i>]imidazol-3-yl)-benzamide [ No CAS ]
  • 52
  • [ 64030-44-0 ]
  • 2,2'-bis (bis(dimethylamino)phosphino) diphenylether [ No CAS ]
  • C34H36N4OP2 [ No CAS ]
  • 53
  • [ 64030-44-0 ]
  • [ 204333-19-7 ]
  • 1-[1-(4-<i>tert</i>-butyl-4,5-dihydro-oxazol-2-yl)-1-methyl-ethoxy]-2-phenyl-hexahydro-pyrrolo[1,2-<i>c</i>][1,3,2]diazaphopsphole [ No CAS ]
  • 54
  • N-(dichlorophosphinyl)piperidine [ No CAS ]
  • [ 64030-44-0 ]
  • (2S,5S)-1,3-diaza-2-phospha-2-oxo-2-piperidinyl-3-phenylbicyclo(3.3.0)octane [ No CAS ]
  • (2R,5S)-1,3-diaza-2-phospha-2-oxo-2-piperidinyl-3-phenylbicyclo(3.3.0)octane [ No CAS ]
  • 55
  • [ 506-68-3 ]
  • [ 64030-44-0 ]
  • (5S)-1,3-diaza-2-imino-3-phenylbicyclo[3.3.0]octane [ No CAS ]
  • 56
  • [ 64030-44-0 ]
  • [ 110286-57-2 ]
  • [ 908340-49-8 ]
  • 57
  • [ 879899-81-7 ]
  • [ 64030-44-0 ]
  • [ 879899-84-0 ]
  • 58
  • [ 879899-89-5 ]
  • [ 64030-44-0 ]
  • N,N-dicyclohexyl-2-[(2'R,4'S)-2-phenylperhydropyrrolo-(1,2c)-imidazol-3-yl]-6-[(S)-p-toluenesulfinyl]-p-anisamide [ No CAS ]
  • 59
  • methyl glyoxylate methyl hemi-acetal [ No CAS ]
  • [ 64030-44-0 ]
  • [ 165879-49-2 ]
  • 62
  • [ 64030-44-0 ]
  • (1R,8S)-1-methoxy-2-phenyl-2,7-diaza-1-phosphabicyclo[3.3.0]octane [ No CAS ]
  • 63
  • [ 64030-44-0 ]
  • 7-oxo-5-phenyl-1,2,3,3a,4,5,7,10-octahydro-5,10,11,11b-tetraaza-cyclopenta[<i>a</i>]anthracene-8-carboxylic acid [ No CAS ]
  • 64
  • [ 64030-44-0 ]
  • [ 908340-51-2 ]
  • 65
  • [ 64030-44-0 ]
  • [ 908340-50-1 ]
  • 66
  • [ 64030-44-0 ]
  • 3-chloro-2-phenyl-5,6,7,7a-tetrahydro-1<i>H</i>-pyrrolo[1,2-<i>c</i>]imidazol-2-ium; chloride [ No CAS ]
  • 67
  • [ 64030-44-0 ]
  • C12H14ClN2(1+)*F6P(1-) [ No CAS ]
  • 69
  • [ 64030-44-0 ]
  • 1-<i>tert</i>-butoxy-2-phenyl-hexahydro-pyrrolo[1,2-<i>c</i>][1,3,2]diazaphopsphole [ No CAS ]
  • 72
  • [ 64030-44-0 ]
  • ((1S,3aS)-1,2-Diphenyl-hexahydro-1λ5-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-ylidene)-phenyl-amine [ No CAS ]
  • 73
  • [ 62-53-3 ]
  • Wang resin-bound styrene 4 [ No CAS ]
  • [ 64030-44-0 ]
  • 74
  • [ 64030-44-0 ]
  • (4S,10aS)-4-Phenyl-1,2,3,9,10,10a-hexahydro-3a,9-diaza-4-phospha-benzo[f]azulene 4-oxide [ No CAS ]
  • 75
  • [ 64030-44-0 ]
  • (4R,10aS)-4-Phenyl-1,2,3,9,10,10a-hexahydro-3a,9-diaza-4-phospha-benzo[f]azulene 4-oxide [ No CAS ]
  • 78
  • [ 64030-44-0 ]
  • [ 110638-58-9 ]
  • 79
  • [ 64030-44-0 ]
  • [ 110638-55-6 ]
  • 80
  • [ 64030-44-0 ]
  • [ 110715-40-7 ]
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