Home Cart 0 Sign in  

[ CAS No. 15862-72-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 15862-72-3
Chemical Structure| 15862-72-3
Structure of 15862-72-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 15862-72-3 ]

Related Doc. of [ 15862-72-3 ]

Alternatived Products of [ 15862-72-3 ]

Product Details of [ 15862-72-3 ]

CAS No. :15862-72-3 MDL No. :MFCD00005980
Formula : C8H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SZIKRGHFZTYTIT-UHFFFAOYSA-N
M.W : 157.21 Pubchem ID :27517
Synonyms :

Calculated chemistry of [ 15862-72-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.46
TPSA : 38.33 Ų

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) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 0.66
Log Po/w (WLOGP) : 0.31
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 1.22
Consensus Log Po/w : 0.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.03
Solubility : 14.6 mg/ml ; 0.0928 mol/l
Class : Very soluble
Log S (Ali) : -1.04
Solubility : 14.3 mg/ml ; 0.091 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.56
Solubility : 4.36 mg/ml ; 0.0277 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 15862-72-3 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 15862-72-3 ]

* 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.

  • Upstream synthesis route of [ 15862-72-3 ]
  • Downstream synthetic route of [ 15862-72-3 ]

[ 15862-72-3 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 15862-72-3 ]
  • [ 19889-77-1 ]
Reference: [1] Helvetica Chimica Acta, 1955, vol. 38, p. 263,265
  • 2
  • [ 15862-72-3 ]
  • [ 3433-37-2 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 29
[2] Helvetica Chimica Acta, 1955, vol. 38, p. 1114,1116
  • 3
  • [ 2524-52-9 ]
  • [ 15862-72-3 ]
Reference: [1] Monatshefte fur Chemie, 2000, vol. 131, # 12, p. 1335 - 1343
[2] Helvetica Chimica Acta, 1957, vol. 40, p. 576,577
  • 4
  • [ 64-17-5 ]
  • [ 4043-87-2 ]
  • [ 15862-72-3 ]
Reference: [1] Dalton Transactions, 2012, vol. 41, # 48, p. 14480 - 14483
[2] Synthetic Communications, 1995, vol. 25, # 19, p. 3075 - 3080
[3] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 21, p. 5134 - 5147
  • 5
  • [ 4043-87-2 ]
  • [ 15862-72-3 ]
Reference: [1] Journal of the Chemical Society, 1931, p. 437,441
  • 6
  • [ 98-98-6 ]
  • [ 15862-72-3 ]
Reference: [1] Journal of the Chemical Society, 1931, p. 437,441
  • 7
  • [ 15862-72-3 ]
  • [ 4430-75-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 21, p. 6351 - 6363
  • 8
  • [ 50-00-0 ]
  • [ 15862-72-3 ]
  • [ 30727-18-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1996, # 20, p. 2545 - 2552
  • 9
  • [ 501-53-1 ]
  • [ 15862-72-3 ]
  • [ 126401-22-7 ]
YieldReaction ConditionsOperation in experiment
62% With dmap; triethylamine In dichloromethane at 0 - 20℃; Example 9A; 1-Benzyl 2-ethyl piperidine-1, 2-dicarboxylate; To a stirred solution of ethyl piperidine-2-carboxylate (15 g, 95 mmol), triethylamine (27 ml, 191 mmol) and 4-dimethylaminopyridine (0.58 g, 4.8 mmol) in dichloromethane (100 ml) at 0°C is added a solution of benzyl chloridocarbonate (17 g, 100 mmol) dropwise. The reaction is allowed to warm slowly to room temperature. It is stirred at room temperature overnight (16 h), then allowed to stand for 2 days. The crude product is extracted with dichloromethane, washed with 1 N hydrochloric acid, saturated aqueous sodium bicarbonate solution and brine. The organic phase is dried with anhydrous magnesium sulfate, filtered and concentrated ira vacuo. The residue is purified by flash chromatography over silica gel 60 (300 g) with cyclohexane/ethyl acetate as eluent to afford a pale yellow oil. Yield: 17. 9 g (62percent of th.) HPLC (method 6): Rt = 4.91 min, A. max = 202 nm MS (ESIpos): m/z= 309 (M+NH4) +
Reference: [1] Patent: WO2005/82864, 2005, A1, . Location in patent: Page/Page column 41-42
[2] Journal of the American Chemical Society, 2011, vol. 133, # 49, p. 19698 - 19701
[3] Angewandte Chemie - International Edition, 2012, vol. 51, # 42, p. 10660 - 10663[4] Angew. Chem., 2012, vol. 124, # 42, p. 10815 - 10819,5
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 15862-72-3 ]

Esters

Chemical Structure| 77034-33-4

[ 77034-33-4 ]

Ethyl piperidine-2-carboxylate hydrochloride

Similarity: 0.98

Chemical Structure| 123495-48-7

[ 123495-48-7 ]

(S)-Ethyl piperidine-2-carboxylate hydrochloride

Similarity: 0.98

Chemical Structure| 30727-18-5

[ 30727-18-5 ]

Ethyl 1-methylpipecolinate

Similarity: 0.96

Chemical Structure| 74892-82-3

[ 74892-82-3 ]

(2R,4R)-Ethyl 4-methylpiperidine-2-carboxylate

Similarity: 0.96

Chemical Structure| 41994-45-0

[ 41994-45-0 ]

Methyl 2-piperidinecarboxylate

Similarity: 0.95

Related Parent Nucleus of
[ 15862-72-3 ]

Piperidines

Chemical Structure| 77034-33-4

[ 77034-33-4 ]

Ethyl piperidine-2-carboxylate hydrochloride

Similarity: 0.98

Chemical Structure| 123495-48-7

[ 123495-48-7 ]

(S)-Ethyl piperidine-2-carboxylate hydrochloride

Similarity: 0.98

Chemical Structure| 30727-18-5

[ 30727-18-5 ]

Ethyl 1-methylpipecolinate

Similarity: 0.96

Chemical Structure| 74892-82-3

[ 74892-82-3 ]

(2R,4R)-Ethyl 4-methylpiperidine-2-carboxylate

Similarity: 0.96

Chemical Structure| 41994-45-0

[ 41994-45-0 ]

Methyl 2-piperidinecarboxylate

Similarity: 0.95