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[ CAS No. 475-11-6 ] {[proInfo.proName]}

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Chemical Structure| 475-11-6
Chemical Structure| 475-11-6
Structure of 475-11-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 475-11-6 ]

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Product Details of [ 475-11-6 ]

CAS No. :475-11-6 MDL No. :MFCD00011565
Formula : C6H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 129.16 Pubchem ID :-
Synonyms :
N-Methyl-L-proline
Chemical Name :Methyl-L-proline

Calculated chemistry of [ 475-11-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.42
TPSA : 40.54 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : -3.0
Log Po/w (WLOGP) : -0.22
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : 0.04
Consensus Log Po/w : -0.37

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.32
Solubility : 2670.0 mg/ml ; 20.7 mol/l
Class : Highly soluble
Log S (Ali) : 2.71
Solubility : 66300.0 mg/ml ; 514.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.18
Solubility : 196.0 mg/ml ; 1.52 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 475-11-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 475-11-6 ]

* 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 [ 475-11-6 ]

[ 475-11-6 ] Synthesis Path-Downstream   1~20

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  • [ 50-00-0 ]
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YieldReaction ConditionsOperation in experiment
92% With palladium 10% on activated carbon; hydrogen; In methanol; water; General procedure: L-Proline(2.0 g, 17.4 mmol) was dissolved in methanol (20 mL) and40 % aqueous formaldehyde (1.4 mL, 19.1 mmol) wasadded to this solution. Next, 10 % Pd/C catalyst (500 mg)was added to the reaction mixture and the resulting slurrywas stirred in hydrogen overnight. The slurry was then filtered through a Celite pad to remove the catalyst. Thepad was washed with methanol and the combined filtrateswere concentrated under reduced pressure. The residue wasdissolved in ethanol/benzene (1:1, 100 mL) and concentratedsecond time to provide a solid that was re-crystallizedin methanol/diethyl ether. In this way Nmethylproline7a was isolated as fine needles (2.1 g, 92 %yield); mp 109-111C; 1H NMR (D2O, 300 MHz):delta = 3.95-3.90 (1H, m, CH2 (CH2)2CHNCH3), 3.24-3.15(2H, m, CH2 (CH2)2CHNCH3), 2.97 (3H, s, CH2 (CH2)2CHNCH3), 2.22-2.01 (4H, m, CH2 (CH2)2CHNCH3); ESI-MS (m/z):130.2 [M + H] +(100).
89% With palladium 10% on activated carbon; hydrogen; In methanol; at 20℃; for 24h; L-proline (4.0 g, 34.8 mmol)Soluble in methanol (40mL),40% aqueous formaldehyde solution (2.8 mL, 38.2 mmol) was added in orderAnd 10% Pd on carbon (1g), addition, hydrogenation,Reaction at room temperature for 24 hours,After the reaction is complete, filterThe mother liquor was concentrated and dried to give 4g of a white solid with a yield of 89%.That is, N-methyl-L-proline (compound b).
88% With sodium dihydrogenphosphate; zinc; In water; at 30℃; for 48h; The vigorously stirred suspension of zinc dust(6.50 g; 100 mmol), L-proline (5.57 g; 50 mmol) and NaH2PO4 (11.90 g; 100 mmol) in water (22 mL) was treated with 35% aq. formaldehyde (2.10 mL).Stirring was continued for 48 h at 30C. The suspension was discarded, the filtrate was neutralized with2 M aq. ammonia to pH 8, concentrated under vacuum,the solid residue was dissolved in small amount of water and lyophilized. Dry residue was extracted with hot mixture of benzene-ethanol (1 : 1, v/v).Collected extracts were evaporated to dryness and then recrystallized from the mixture methanol/ether affording L-N-methylproline (1) (5.68 g; yield 88%)as white crystals m.p. 115-120C, lit. (12) m.p.115-116C.
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  • [ 124-38-9 ]
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  • [ 34381-71-0 ]
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  • [ 67-56-1 ]
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  • [ 27957-91-1 ]
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  • (-)-N-methyl-nicotone [ No CAS ]
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  • [ 104097-12-3 ]
  • [ 7664-93-9 ]
  • chromium trioxide [ No CAS ]
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  • 11
  • [ 50-00-0 ]
  • L-proline-hydrochloride [ No CAS ]
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  • [ 475-11-6 ]
  • [ 487027-09-8 ]
  • [ 487027-10-1 ]
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  • [ 487027-15-6 ]
  • [ 487027-16-7 ]
  • 14
  • [ 3886-69-9 ]
  • [ 475-11-6 ]
  • 1-Methyl-pyrrolidine-2-carboxylic acid ((R)-1-phenyl-ethyl)-amide [ No CAS ]
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  • 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(piperidin-3-yloxy)quinazoline dihydrochloride [ No CAS ]
  • [ 475-11-6 ]
  • 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-{1-[(2S)-1-methylpyrrolidin-2-ylcarbonyl]piperidin-3-yloxy}quinazoline [ No CAS ]
  • 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-{1-[(2S)-1-methylpyrrolidin-2-ylcarbonyl]piperidin-3-yloxy}quinazoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 2.5h; Example 61; 4-(3-Chloro-2-fluoroanilino)-7-methoxy-6-{1-[(2S)-1-methylpyrrolidin-2- ylcarbonyl] piperidin-3-yloxy} quinazoline; HATU (0.26g) was added to a solution of 4- (3-Chloro-2-fluoroanilino)-7-methoxy-6- (piperidin-3-yloxy) quinazoline dihydrochloride (250mg; prepared as described in Example 45), diisopropylethylamine (2101) and <strong>[475-11-6]N-methyl-L-proline</strong> (0.120g) in DMF (7. 5ml) and the mixture was stirred at room temperature for 2.5 hours. The DMF was removed under reduced pressure and the residue dissolved in methylene chloride (50ml) and washed with sodium bicarbonate (50ml) then water (50ml). Purification by flash column chromatography eluting with methylene chloride/methanol (saturated with ammonia) (96/4). The fractions containing the expected product were evaporated to give a foam. This foam was dissolved in methylene chloride (5ml) and crystallised by the addition of isohexane (50ml) to give the title product as a mixture of two diastereoisomers (0. 130g). 1H NMR Spectrum: (DMSO d6) 1.43-1. 62 (m, 2H), 1.66-1. 95 (m, 4H), 1.96-2. 18 (m, 4H), 2.20-2. 29 (m, 2H), 2.67-2. 80 (m, 1H), 2.96 (m, 1H), 3.03-3. 20 (m, 1H), 3.51-3. 80 (m, 2H), 3.80-4. 05 (m, 4H), 4.51-4. 68 (m, 1H), 7. 22-7. 31 (m, 2H), 7.47-7. 59 (m, 2H), 7.89 (m, 1H), 8. 39 (s, 1H), 9.55 (m, 1H) ; Mass Spectrum : (M+H)+ 514.
  • 16
  • (2S,4R)-N-{1-[4-(3-amino-propoxy)-benzoyl]-2-methyl-1,2,3,4-tetrahydro-quinolin-4-yl}-N-(4-chloro-phenyl)-acetamide [ No CAS ]
  • [ 475-11-6 ]
  • (2S,4R)-1-Methyl-pyrrolidine-2-carboxylic acid [3-(4-{4-[acetyl(4-chloro-phenyl)-amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl}-phenoxy)-propyl]-amide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine; 1,2-dichloro-ethane; In dichloromethane; (2S,4R)-1-Methyl-pyrrolidine-2-carboxylic acid [3-(4-{4-[acetyl(4-chloro-phenyl)-amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl}-phenoxy)-propyl]-amide (H-59) (2S,4R)-N-{1-[4-(3-Amino-propoxy)-benzoyl]-2-methyl-1,2,3,4-tetrahydro-quinolin-4-yl}-N-(4-chloro-phenyl)-acetamide (100 mg, 0.204 mmol) was dissolved in methylene chloride (2 mL) and pyridine (2 mL). N-methyl proline (33 mg, 0.255 mmol) and EDC (63 mg, 0.255 mmol) were added and the reaction was stirred for 1 hour. The mixture was partitioned between methylene chloride and water; the methylene chloride layer was dried over MgSO4, filtered and concentrated. The crude residue was purified by silica gel chromatography (ethyl acetate) to afford the product. 1H-NMR (CDCl3) delta: 1.1 (s, 3H), 1.2 (m, 1H), 1.8 (m, 2H), 2.0 (m, 2H), 2.0 (s, 3H), 2.2 (m, 2H), 2.3 (m, 1H), 2.4 (s, 3H), 2.6 (m, 1H), 3.2 (m, 2H), 3.4 (q, 2H), 4.0 (t, 2H), 4.1 (m, 1H), 4.8 (m 1H), 5.6 (bs, 1H), 6.5 (d, 1H), 6.6 (d, 2H), 6.9 (t, 1H), 7.2 (m, 6H), 7.4 (d, 2H). MS m/z: 603 (M+1).
  • 17
  • [ 1001017-53-3 ]
  • [ 475-11-6 ]
  • [2S]-(4-[[3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-purin-9-yl)-propyl]-(1-methyl-pyrrolidine-2-carbonyl)-amino]-methyl}-phenyl)-acetic acid methyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With HATU; In dichloromethane; at 20℃; for 168h; Example 25; <n="54"/>(4-{ [ [3-(6-Amino-2-butoxy-8-oxo-7,8-dihydro-purin-9-yI)-propyl] [2S] -(1-methyl- pyrroIidine-2-carbonyl)-amino]-methyl}-phenyl)-acetic acid methyl ester; The product of example 1, step (ix) (0.43 g), l-methyl-pyrrolidine-2-carboxylic acid (0.13g) and HATU (0.37g) were stirred in DCM (5ml) at rt for 7 days. The reaction mixture was purified by SCX and RPHPLC, to give the title compound. Yield 24mg. 1H NMR delta (DMSO- d6) 9.92 (IH, d), 9.61 (IH, s), 7.30 - 7.03 (5H, m), 6.44 (2H, s), 4.67 - 4.56 (2H, m), 4.54 - 4.42 (2H, m), 4.15 - 4.05 (4H, m), 3.69 - 3.58 (4H, m), 2.84 - 2.73 (4H, m), 2.05 (3H, s), 2.10 - 1.97 (2H, m), 1.97 - 1.84 (2H, m), 1.86 - 1.73 (2H, m), 1.66 - 1.53 (2H, m), 1.37 - 1.24 (2H, m), 0.96 - 0.83 (3H, m). MS: APCI (+ve): 554 (M+ 1).
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  • [ 71989-31-6 ]
  • [ 71989-14-5 ]
  • [ 76-05-1 ]
  • [ 475-11-6 ]
  • Me-Pro-Pro-Asp-NH2 trifluoroacetic acid salt [ No CAS ]
  • 19
  • [ 67605-64-5 ]
  • [ 475-11-6 ]
  • N-[5-(4-aminophenyl)-10,15,20-triphenylporphyrinyl]-L-prolin(N-methyl)amide [ No CAS ]
  • 20
  • [ 124-22-1 ]
  • [ 475-11-6 ]
  • (2S)-N-dodecyl-1-methylpyrrolidine-2-carboxamide [ No CAS ]
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