Home Cart 0 Sign in  
X

[ CAS No. 1209319-87-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1209319-87-8
Chemical Structure| 1209319-87-8
Chemical Structure| 1209319-87-8
Structure of 1209319-87-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1209319-87-8 ]

Related Doc. of [ 1209319-87-8 ]

Alternatived Products of [ 1209319-87-8 ]

Product Details of [ 1209319-87-8 ]

CAS No. :1209319-87-8 MDL No. :MFCD11109902
Formula : C13H22N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :CYBYEGNEBRILCO-UHFFFAOYSA-N
M.W : 270.32 Pubchem ID :45489896
Synonyms :

Calculated chemistry of [ 1209319-87-8 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.85
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 77.33
TPSA : 67.87 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.62
Log Po/w (XLOGP3) : 1.33
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 0.91
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.16
Solubility : 1.89 mg/ml ; 0.00698 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 1.19 mg/ml ; 0.0044 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.0
Solubility : 2.67 mg/ml ; 0.00989 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.11

Safety of [ 1209319-87-8 ]

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 [ 1209319-87-8 ]

* 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 [ 1209319-87-8 ]

[ 1209319-87-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 79099-07-3 ]
  • [ 1209319-87-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: n-butyllithium / tetrahydrofuran / 1 h / -78 °C / Inert atmosphere 1.2: 9 h / -78 - 25 °C / Inert atmosphere 2.1: hydrogen / methanol / 10 h / 40 °C / 2585.81 Torr
  • 2
  • [ 774609-73-3 ]
  • [ 24424-99-5 ]
  • 2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-formic acid tert-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrogen; In methanol; at 40℃; under 2585.81 Torr; for 10h; 4-(Cyanomethyl)-4-hydroxy-piperidine-1- formic acid tert-butyl ester (800.00 mg, 3.33 mmol) was dissolved in methanol (20 mL), added with Boc2O (2.91 g, 13.32 mmol)and then added with Raney nickel (0.1 g). The reaction system was vacuumed, displaced with nitrogen gas three times and with hydrogen gas three times. The reaction mixture was stirred under hydrogen atmosphere (50 psi) at 40 C for 10 hours. TLC showed that new products appeared and the raw materials were completely consumed. The reaction solution was filtered with methanol (20 mL), concentrated, separated and purified by column chromatography (PE: EA = 5:1 to 2:1) to give compound 11B. 1H NMR (400MHz, deuterated chloroform) delta = 4.92 (br s, 1H), 3.79 (br s, 2H), 3.30 (q, J=6.4 Hz, 2H), 3.18 (br t, J=11.4 Hz, 2H), 1.65 - 1.57 (m, 4H), 1.52 (br dd, J=4.4, 11.4 Hz, 2H), 1.44 (s, 9H).
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1209319-87-8 ]

Amides

Chemical Structure| 406235-30-1

[ 406235-30-1 ]

1-Boc-4-Hydroxy-4-methylpiperidine

Similarity: 0.96

Chemical Structure| 1179338-62-5

[ 1179338-62-5 ]

tert-Butyl 4-(2-aminoethyl)-4-hydroxypiperidine-1-carboxylate

Similarity: 0.96

Chemical Structure| 109384-19-2

[ 109384-19-2 ]

tert-Butyl 4-hydroxypiperidine-1-carboxylate

Similarity: 0.94

Chemical Structure| 147804-30-6

[ 147804-30-6 ]

tert-Butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate

Similarity: 0.92

Chemical Structure| 181269-70-5

[ 181269-70-5 ]

tert-Butyl 4-hydroxy-3-methylpiperidine-1-carboxylate

Similarity: 0.92

Related Parent Nucleus of
[ 1209319-87-8 ]

Aliphatic Heterocycles

Chemical Structure| 406235-30-1

[ 406235-30-1 ]

1-Boc-4-Hydroxy-4-methylpiperidine

Similarity: 0.96

Chemical Structure| 1179338-62-5

[ 1179338-62-5 ]

tert-Butyl 4-(2-aminoethyl)-4-hydroxypiperidine-1-carboxylate

Similarity: 0.96

Chemical Structure| 109384-19-2

[ 109384-19-2 ]

tert-Butyl 4-hydroxypiperidine-1-carboxylate

Similarity: 0.94

Chemical Structure| 147804-30-6

[ 147804-30-6 ]

tert-Butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate

Similarity: 0.92

Chemical Structure| 181269-70-5

[ 181269-70-5 ]

tert-Butyl 4-hydroxy-3-methylpiperidine-1-carboxylate

Similarity: 0.92

Piperidines

Chemical Structure| 406235-30-1

[ 406235-30-1 ]

1-Boc-4-Hydroxy-4-methylpiperidine

Similarity: 0.96

Chemical Structure| 1179338-62-5

[ 1179338-62-5 ]

tert-Butyl 4-(2-aminoethyl)-4-hydroxypiperidine-1-carboxylate

Similarity: 0.96

Chemical Structure| 109384-19-2

[ 109384-19-2 ]

tert-Butyl 4-hydroxypiperidine-1-carboxylate

Similarity: 0.94

Chemical Structure| 147804-30-6

[ 147804-30-6 ]

tert-Butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate

Similarity: 0.92

Chemical Structure| 181269-70-5

[ 181269-70-5 ]

tert-Butyl 4-hydroxy-3-methylpiperidine-1-carboxylate

Similarity: 0.92

Spiroes

Chemical Structure| 147804-30-6

[ 147804-30-6 ]

tert-Butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate

Similarity: 0.92

Chemical Structure| 173405-78-2

[ 173405-78-2 ]

tert-Butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate

Similarity: 0.92

Chemical Structure| 1023595-19-8

[ 1023595-19-8 ]

9-Boc-2,9-diazaspiro[5.5]undecane

Similarity: 0.90

Chemical Structure| 1598381-36-2

[ 1598381-36-2 ]

1-Oxa-3,9-diazaspiro[5.5]undecan-2-one hydrochloride

Similarity: 0.90

Chemical Structure| 189333-03-7

[ 189333-03-7 ]

tert-Butyl 2,9-diazaspiro[5.5]undecane-2-carboxylate

Similarity: 0.90