Home Cart 0 Sign in  

[ CAS No. 236406-33-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 236406-33-0
Chemical Structure| 236406-33-0
Structure of 236406-33-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 236406-33-0 ]

Related Doc. of [ 236406-33-0 ]

Alternatived Products of [ 236406-33-0 ]

Product Details of [ 236406-33-0 ]

CAS No. :236406-33-0 MDL No. :MFCD22628147
Formula : C13H25NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :RXLUHODTRLEMKU-UHFFFAOYSA-N
M.W : 243.34 Pubchem ID :23282847
Synonyms :

Calculated chemistry of [ 236406-33-0 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 71.92
TPSA : 49.77 Ų

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) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.94
Log Po/w (XLOGP3) : 1.92
Log Po/w (WLOGP) : 2.03
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 1.81
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 1.44 mg/ml ; 0.00591 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.627 mg/ml ; 0.00258 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.84 mg/ml ; 0.00757 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 236406-33-0 ]

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

Application In Synthesis of [ 236406-33-0 ]

* 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.

  • Upstream synthesis route of [ 236406-33-0 ]
  • Downstream synthetic route of [ 236406-33-0 ]

[ 236406-33-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 872850-31-2 ]
  • [ 236406-33-0 ]
YieldReaction ConditionsOperation in experiment
90% With borane tetrahydrofuran In tetrahydrofuran at -15℃; for 1 h; Step 5: Preparation of tert-buryl 4-(2-hydroxyethyl)-4-methylpiperidine-l-carboxylate; -o\\[l-(terf-Butoxycarbonyl)-4-methylpiperidin-4-yl]acetic acid (3.54g, 13.77mmol) wasdissolved in anhydrous THF, under argon and cooled to -15°C. Borane:THF complex (13.8mlof a 1M solution) was added and the reaction mixture was stirred for Ih. The mixture wasallowed to come to room temperature and slowly quenched with water (10ml). Ethyl acetate(50ml) was added followed by 2M sodium hydroxide (40ml) and water (40ml). The organiclayer was separated and washed with brine (20ml), dried and evaporated to give an orange oil(3g, 90percent); NMR (CDC13): 0.9 (s, 3H), 1.2-1.3 (m, 4H), 1.4 (s, 9H), 1.7 (t, 3H), 3.2(m, 2H),3.4(m,2H),3.6(t,3H).
Reference: [1] Patent: WO2006/1752, 2006, A1, . Location in patent: Page/Page column 73
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 236406-33-0 ]

Alcohols

Chemical Structure| 236406-21-6

[ 236406-21-6 ]

1-Boc-4-(Hydroxymethyl)-4-methylpiperidine

Similarity: 0.98

Chemical Structure| 146667-84-7

[ 146667-84-7 ]

tert-Butyl 3-(2-hydroxyethyl)piperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 123855-51-6

[ 123855-51-6 ]

tert-Butyl 4-(hydroxymethyl)piperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 116574-71-1

[ 116574-71-1 ]

tert-Butyl 3-(hydroxymethyl)piperidine-1-carboxylate

Similarity: 0.94

Chemical Structure| 140695-84-7

[ 140695-84-7 ]

tert-Butyl (S)-3-(hydroxymethyl)piperidine-1-carboxylate

Similarity: 0.94

Amides

Chemical Structure| 236406-21-6

[ 236406-21-6 ]

1-Boc-4-(Hydroxymethyl)-4-methylpiperidine

Similarity: 0.98

Chemical Structure| 146667-84-7

[ 146667-84-7 ]

tert-Butyl 3-(2-hydroxyethyl)piperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 123855-51-6

[ 123855-51-6 ]

tert-Butyl 4-(hydroxymethyl)piperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 146093-46-1

[ 146093-46-1 ]

4-(Aminoethyl)-1-N-Boc-piperidine

Similarity: 0.98

Chemical Structure| 173405-78-2

[ 173405-78-2 ]

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

Similarity: 0.98

Related Parent Nucleus of
[ 236406-33-0 ]

Aliphatic Heterocycles

Chemical Structure| 236406-21-6

[ 236406-21-6 ]

1-Boc-4-(Hydroxymethyl)-4-methylpiperidine

Similarity: 0.98

Chemical Structure| 146667-84-7

[ 146667-84-7 ]

tert-Butyl 3-(2-hydroxyethyl)piperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 123855-51-6

[ 123855-51-6 ]

tert-Butyl 4-(hydroxymethyl)piperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 146093-46-1

[ 146093-46-1 ]

4-(Aminoethyl)-1-N-Boc-piperidine

Similarity: 0.98

Chemical Structure| 173405-78-2

[ 173405-78-2 ]

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

Similarity: 0.98

Piperidines

Chemical Structure| 236406-21-6

[ 236406-21-6 ]

1-Boc-4-(Hydroxymethyl)-4-methylpiperidine

Similarity: 0.98

Chemical Structure| 146667-84-7

[ 146667-84-7 ]

tert-Butyl 3-(2-hydroxyethyl)piperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 123855-51-6

[ 123855-51-6 ]

tert-Butyl 4-(hydroxymethyl)piperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 146093-46-1

[ 146093-46-1 ]

4-(Aminoethyl)-1-N-Boc-piperidine

Similarity: 0.98

Chemical Structure| 173405-78-2

[ 173405-78-2 ]

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

Similarity: 0.98