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[ CAS No. 179321-49-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 179321-49-4
Chemical Structure| 179321-49-4
Structure of 179321-49-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 179321-49-4 ]

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Product Details of [ 179321-49-4 ]

CAS No. :179321-49-4 MDL No. :MFCD00798168
Formula : C11H19NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :WYVFPGFWUKBXPZ-UHFFFAOYSA-N
M.W : 213.27 Pubchem ID :1512535
Synonyms :

Calculated chemistry of [ 179321-49-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.59
TPSA : 55.4 ?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) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 1.16
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 1.46
Consensus Log Po/w : 1.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.63
Solubility : 5.01 mg/ml ; 0.0235 mol/l
Class : Very soluble
Log S (Ali) : -1.92
Solubility : 2.57 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.16
Solubility : 1.46 mg/ml ; 0.00685 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 179321-49-4 ]

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 [ 179321-49-4 ]

* 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 [ 179321-49-4 ]

[ 179321-49-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 14173-40-1 ]
  • [ 179321-49-4 ]
  • methyl N-{cis-4-[(tert-butoxycarbonyl)-amino]cyclohexyl}-4-chloro-D-phenylalaninate [ No CAS ]
  • methyl N-{trans-4-[(tert-butoxycarbonyl)-amino]cyclohexyl}-4-chloro-D-phenylalaninate [ No CAS ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 18 N-[cis-4-({(1R)-1-(4-chloro-benzyl)-2-[4-cyclohexyl-4-(1H-1,2,4-triazol-1-yl-methyl)piperidin-1-yl]-2-oxoethyl}amino)cyclohexyl]-glycinamide hydrochloride (compound No. 116) 18.1: methyl N-{cis-4-[(tert-butoxycarbonyl)-amino]cyclohexyl}-4-chloro-D-phenylalaninate 10 g of methyl 4-chloro-L-phenylalaninate hydrochloride in the presence of 8.5 g of tert-butyl (4-oxocyclohexyl)carbamate are placed in 200 ml of dichloromethane. 11.0 g of sodium triacetoxyborohydride are added. Stirring is maintained at ambient temperature for 18 h. The solution is hydrolyzed with a saturated aqueous sodium hydrogen carbonate solution and extracted with dichloromethane until the aqueous phase is completely depleted. After drying over MgSO4 and concentration to dryness, the crude obtained is chromatographed on silica gel, elution being carried out with a mixture of dichloromethane/ethyl acetate/methanol/aqueous ammonia ranging from 95/5/1/0.1 to 85/15/3/0.3. 6.1 g of methyl N-{cis-4-[(tert-butoxy-carbonyl)amino]cyclohexyl}-4-chloro-D-phenylalaninate and 7.4 g of methyl N-{trans-4-[(tert-butoxycarbonyl)-amino]cyclohexyl}-4-chloro-D-phenylalaninate are obtained. 18.2: 1N-{cis-4-[(tert-butoxycarbonyl)-amino]cyclohexyl}-4-chloro-D-phenylalanine
  • 2
  • [ 2338-18-3 ]
  • [ 179321-49-4 ]
  • cis-[4-(indan-2-ylamino)-cyclohexyl]-carbamic acid tert-butyl ester [ No CAS ]
  • trans-[4-(indan-2-ylamino)-cyclohexyl]-carbamic acid tert-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
45%; 19% With ethanol; sodium cyanoborohydride; for 16h; Sodium cyanoborohydride (590 mg, 9.39 mmol) was added to a solution of Boc-4- aminocyclohexanone (1.00 g, 4.69 mmol) and <strong>[2338-18-3]2-aminoindane hydrochloride</strong> (955 mg, 5.63 mmol) in ethanol (25 mL). After stirring for 16 h, the reaction mixture was poured into aqueous l.OM sodium hydroxide solution (75 mL) and extracted three times with ethyl acetate. The combined organic layers were washed with brine and dried over sodium sulfate. Filtration followed by removal of volatiles under reduced pressure afforded a gummy solid. Flash chromatography (0-5% methanol in ethyl acetate) provided (in order of elution): cis-[4-(indan-2-ylamino)-cyclohexyl]-carbamic acid tert- butyl ester (700 mg; 45%) and ￡r°Hs-[4-(indan-2-ylamino)-cyclohexyl]-carbamic acid tert-butyl ester (300 mg; 19%) as gummy solids.
  • 3
  • [ 179321-49-4 ]
  • [ 233764-32-4 ]
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