Home Cart Sign in  
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| 4606-65-9 Chemical Structure| 4606-65-9

Structure of 4606-65-9

Chemical Structure| 4606-65-9

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

US Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Alternative Products

Product Details of [ 4606-65-9 ]

CAS No. :4606-65-9
Formula : C6H13NO
M.W : 115.17
SMILES Code : OCC1CNCCC1
MDL No. :MFCD00005997
InChI Key :VUNPWIPIOOMCPT-UHFFFAOYSA-N
Pubchem ID :107308

Safety of [ 4606-65-9 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H314
Precautionary Statements:P280-P305+P351+P338-P310
Class:8
UN#:3263
Packing Group:

Computational Chemistry of [ 4606-65-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 8
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 1
Num. H-bond acceptors 2.0
Num. H-bond donors 2.0
Molar Refractivity 36.72
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

32.26 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.54
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

-0.14
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

-0.4
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

0.21
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.96
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.43

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-0.4
Solubility 45.9 mg/ml ; 0.398 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-0.08
Solubility 95.1 mg/ml ; 0.825 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-0.86
Solubility 15.8 mg/ml ; 0.137 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-7.1 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

1.54

Application In Synthesis of [ 4606-65-9 ]

* 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 [ 4606-65-9 ]

[ 4606-65-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 4606-65-9 ]
  • [ 7583-53-1 ]
YieldReaction ConditionsOperation in experiment
76% With sodium hydroxide; formaldehyd; formic acid; EXAMPLE 5 [(N-Methyl-3-piperidyl)methyl]-[trans-2'-(N,N-dibutylamino)cyclohexyl] carbonate hydrochloride hydrate A! At 0° C., 3-hydroxymethyl-piperidine (20 g, 173 mmoles) was slowly added to formic acid (63 ml, 1.66 moles) then a 40percent solution of formaldehyde was added (62.4 ml, 833 mmoles). The mixture was refluxed for 5 hours, then the solvent was evaporated and the residue taken up in little water, brought to basic pH with 32percent sodium hydroxide and extracted with ethyl ether. The organic phase was anhydrified over sodium sulfate and evaporated. The resultant crude was purified by distillation and provided 17 g (yield: 76percent) of N-methyl-3-hydroxymethylpiperidine (b.p.--85°-86° C./1 mmHg).
  • 2
  • [ 4606-65-9 ]
  • [ 79-37-8 ]
  • [ 13958-93-5 ]
  • [ 558448-43-4 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In tetrahydrofuran; dichloromethane; N,N-dimethyl-formamide; Preparation of (3,5-dichloro-pyridin-4-yl)-(3-hydroxymethyl-piperidin-1-yl)-methanone: To a suspension of <strong>[13958-93-5]3,5-dichloroisonicotinic acid</strong> (250 mg, 1.30 mmol) in CH2Cl2 (6.5 mL) was added DMF (cat.) and oxalyl chloride (0.45 mL, 5.2 mmol), and the mixture was stirred at room temperature for 2 h then concentrated in vacuo. To the residue was added THF (2 mL), Et3N (0.27 mL, 1.9 mmol), and a solution of 3-piperidinemethanol (150 mg, 1.30 mmol) in THF (4.5 mL), and the mixture was stirred at room temperature for 21 h. The mixture was diluted with CH2Cl2 (50 mL) and brine (30 mL) and the phases were separated. The organic layer was washed with brine (2*50 mL) and saturated NaHCO3 (2*50 mL). The organic layer was dried (MgSO4), filtered, concentrated, and dried in vacuo to afford a crude oil. Purification of the crude material by column chromatography on silica gel (100:5:1 CH2Cl2/MeOH/NH4OH) gave a yellow oil (mixture of isomers) (147 mg, 39%). 1H NMR (CDCl3) delta 1.28-1.96 (m, 4H), 2.89-3.26 (m, 3H), 3.35-3.45 (m, 1H), 3.50-3.72 (m, 2H), 4.29-4.56 (m, 1H), 8.54 (m, 2H).
  • 3
  • [ 4606-65-9 ]
  • [ 6457-49-4 ]
  • [ 103-76-4 ]
  • [ 50-00-0 ]
  • [ 63006-93-9 ]
  • [ 68832-13-3 ]
  • [ 18881-17-9 ]
  • [ 1107174-37-7 ]
  • [ 1106671-44-6 ]
  • [ 1106671-06-0 ]
  • C20H21BrN2O3 [ No CAS ]
  • C23H21NO3S2 [ No CAS ]
  • [ 1106671-83-3 ]
  • [ 1106671-48-0 ]
  • C22H21N3O3S [ No CAS ]
  • C25H20N2O3S [ No CAS ]
  • C27H23NO4S [ No CAS ]
  • C27H24N2O3S [ No CAS ]
  • C26H23N3O3S [ No CAS ]
  • C28H26N2O4S [ No CAS ]
  • [ 135980-88-0 ]
  • [ 124-40-3 ]
  • [ 74-89-5 ]
  • [ 23356-96-9 ]
  • [ 498-63-5 ]
  • [ 958451-07-5 ]
  • [ 958449-79-1 ]
  • [ 958451-09-7 ]
  • [ 958450-34-5 ]
  • [ 958451-15-5 ]
  • [ 958450-40-3 ]
  • [ 958450-35-6 ]
  • [ 958450-41-4 ]
  • [ 958451-11-1 ]
  • [ 958449-81-5 ]
  • [ 958449-68-8 ]
  • [ 958449-67-7 ]
  • [ 958449-66-6 ]
  • [ 958450-36-7 ]
  • [ 958450-37-8 ]
  • [ 958450-39-0 ]
  • [ 958449-76-8 ]
  • [ 958449-77-9 ]
  • [ 958449-71-3 ]
  • [ 958449-78-0 ]
  • [ 958450-38-9 ]
  • [ 958449-69-9 ]
  • [ 958449-75-7 ]
  • [ 958449-70-2 ]
  • [ 958449-80-4 ]
YieldReaction ConditionsOperation in experiment
In 1,4-dioxane; at 70 - 80℃; for 12 - 48h;Combinatorial reaction / High throughput screening (HTS); Example 1. Preparation of a combinatorial library of substituted 2-aminomethyl-5-hydroxy-1H-indole-3-carboxylic acids esters of general formula 1.1. A mixture of 0.357 mmol of ester 2, 0.43 mmol of a secondary amine 3, and 0.43 mmol of formaldehyde in the form of formalin in 3 ml of dioxane is heated at 70-80°C at stirring for 12 to 48 hours. Progress of the reaction is monitored by chromato-mass-spectrometry. Upon completion of the reaction, the reaction mass is diluted with water, the residue is filtered and recrystallized from a suitable solvent, or purified by chromatography.
  • 4
  • [ 4606-65-9 ]
  • [ 140645-23-4 ]
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 4606-65-9 ]

Alcohols

Chemical Structure| 37675-20-0

A105174 [37675-20-0]

(R)-(Piperidin-3-yl)methanol

Similarity: 1.00

Chemical Structure| 144539-77-5

A162920 [144539-77-5]

(S)-Piperidin-3-ylmethanol

Similarity: 1.00

Chemical Structure| 1125551-75-8

A190231 [1125551-75-8]

(S)-Piperidin-3-ylmethanol hydrochloride

Similarity: 0.96

Chemical Structure| 7583-53-1

A103093 [7583-53-1]

1-Methyl-3-piperidinemethanol

Similarity: 0.92

Chemical Structure| 6457-49-4

A106543 [6457-49-4]

4-Piperidinemethanol

Similarity: 0.92

Related Parent Nucleus of
[ 4606-65-9 ]

Piperidines

Chemical Structure| 37675-20-0

A105174 [37675-20-0]

(R)-(Piperidin-3-yl)methanol

Similarity: 1.00

Chemical Structure| 144539-77-5

A162920 [144539-77-5]

(S)-Piperidin-3-ylmethanol

Similarity: 1.00

Chemical Structure| 1125551-75-8

A190231 [1125551-75-8]

(S)-Piperidin-3-ylmethanol hydrochloride

Similarity: 0.96

Chemical Structure| 7583-53-1

A103093 [7583-53-1]

1-Methyl-3-piperidinemethanol

Similarity: 0.92

Chemical Structure| 6457-49-4

A106543 [6457-49-4]

4-Piperidinemethanol

Similarity: 0.92