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| 1001353-92-9 Chemical Structure| 1001353-92-9

Structure of 1001353-92-9

Chemical Structure| 1001353-92-9

*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 [ 1001353-92-9 ]

CAS No. :1001353-92-9
Formula : C6H14N2
M.W : 114.19
SMILES Code : N[C@H]1CN(C)CCC1
MDL No. :MFCD17015901
InChI Key :QZSACHHNFDNCNB-ZCFIWIBFSA-N
Pubchem ID :7446917

Safety of [ 1001353-92-9 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H225-H314
Precautionary Statements:P210-P233-P240-P241-P242-P243-P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P370+P378-P403+P235-P405-P501
Class:8(3)
UN#:2920
Packing Group:

Computational Chemistry of [ 1001353-92-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 8
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 0
Num. H-bond acceptors 2.0
Num. H-bond donors 1.0
Molar Refractivity 38.36
TPSA ?

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

29.26 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

1.7
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

-0.12
Log Po/w (WLOGP)?

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

-0.34
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

0.27
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.35

Water Solubility

Log S (ESOL):?

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

-0.47
Solubility 38.5 mg/ml ; 0.337 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.

-0.04
Solubility 104.0 mg/ml ; 0.91 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

-0.34
Solubility 51.6 mg/ml ; 0.452 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.

-7.08 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 [ 1001353-92-9 ]

* 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 [ 1001353-92-9 ]

[ 1001353-92-9 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 1001353-92-9 ]
  • [ 1001353-91-8 ]
  • (S)-1-(4-(3-cyclopropyl-1H-pyrazol-5-ylamino)pyrrolo[1,2-f][1,2,4]triazin-2-yl)-4,4-dimethyl-N-((R)-1-methylpiperidin-3-yl)pyrrolidine-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20.0℃; Diisopropylethylamine (509 mg, 3.95 mmole) was added to a mixture of (S)-1-(4-(3-cyclopropyl-1H-pyrazol-5-ylamino)pyrrolo[1,2-f][1,2,4]triazin-2-yl)-4,4-dimethylpyrrolidine-2-carboxylic acid (163H) (300 mg, 0.79 mmol), <strong>[1001353-92-9](R)-1-methylpiperidin-3-amine</strong> (221 mg, 1.58 mmol), and 1-hydroxybenzotriazole (130 mg, 0.95 mmol), N-(3-dimethylaminopropyl)-N'-ethyl-carbodiimide hydrochloride (455 mg, 2.37 mmol) in dry dimethylformamide (3 mL) at room temperature. The reaction mixture was stirred at room temperature overnight. The crude product was purified by preparative HPLC. The fractions that contained the product were applied onto a MCX cartridge and then flushed with methanol. The free base of the was eluted with a 2N solution of ammonia in methanol and removal of the solvents gave (163) (150 mg, 40% yield): MS: 478 (M+H)+ HPLC Ret Time: 2.62 min (Phenomenex-Luna S10 4.6*50 mm column, 3 min gradient, 4 mL/min).
  • 3
  • [ 1001353-92-9 ]
  • [ 1233211-06-7 ]
  • [ 1233211-14-7 ]
  • 4
  • [ 1001353-92-9 ]
  • [ 1233211-07-8 ]
  • [ 1233211-19-2 ]
  • 5
  • [ 1001353-92-9 ]
  • [ 1233211-08-9 ]
  • [ 1233211-24-9 ]
  • 6
  • [ 1001353-92-9 ]
  • [ 1493-27-2 ]
  • C12H17N3O2 [ No CAS ]
  • 7
  • [ 309956-78-3 ]
  • [ 1001353-92-9 ]
YieldReaction ConditionsOperation in experiment
72% With formaldehyd; sodium cyanoborohydride; In methanol; water; at 20.0℃; 163I. (R)-1-methylpiperidin-3-amine Sodium cyanoborohydride (4.51 g, 0.075 mol) was added in portion to a mixture of (R)-tert-butyl piperidin-3-ylcarbamate (10 g, 0.05 mol), 30% water solution of formaldehyde (7.5 mL), and methanol (75 mL) at 0 C. The reaction mixture was stirred at room temperature overnight and concentrated in vacuo. The residue was dissolved in ethyl acetate and water. After extraction, the organic layers were washed with water, brine, and dried over Na2SO4. Concentration in vacuo, gave the N-methyl compound as an oil which was used directly without further purification. To a solution of the crude material previously obtained in methanol (60 mL) was added 4N HCl dioxane (10 mL). The reaction mixture was stirred at room temperature for 6 h. After concentration in vacuo, the residue was triturated with ether. The resulting precipitate was filtered and washed with ice-cold methanol to give the title compound as a solid (4.01 g, 72%). 1H NMR (CD3OD, 400 MHz) delta 3.54 (1H, m), 2.81 (1H, m), 2.62 (1H, m), 2.23 (3H, s), 1.97 (1H, m), 1.67-1.87 (3H, m), 1.56-1.61 (1H, m), 1.41 (9H, s), 1.15-1.42 (1H, m).
  • 8
  • [ 1001353-92-9 ]
  • 2-(2-chloro-5-(2-hydroxypropan-2-yl)-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl)acetic acid [ No CAS ]
  • (R)-2-(2-chloro-5-(2-hydroxypropan-2-yl)-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl)-N-(1-methylpiperidin-3-yl)acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20.0℃; To a solution of Int 13 (342 mg, 1 .001 mmol) and (R)-1 -methylpiperidin-3-amine (149 mg, 1 .301 mmol) in DMF (8 ml.) was added DIPEA (0.524 ml_, 3.00 mmol), HOBt (169 mg, 1 .101 mmol) and EDC (249 mg, 1 .301 mmol). The solution was stirred at RT overnight. The reaction mixture was diluted with 5% Na2CC>3 solution and extracted with EtOAc. The organic layer was washed twice with 5% Na2CC>3 solution, then brine. A white precipitate which formed between the layers was filtered off. The remaining organic extract was dried over Na2S04, filtered and evaporated to give an off-white solid after trituration with DCM. This crude product was combined with the first precipitate and further purified by crystallization from hot MEK to provide the title compound as white crystalline solid. 1 H NMR (400 MHz, DMSO-d6) d (ppm) 7.98 (d, J = 8.0 Hz, 1 H), 7.91 (s, 1 H), 7.53 (s, 1 H), 6.09 (s, 1 H), 4.54 (d, J = 1 .9 Hz, 2H), 3.81 - 3.66 (m, 1 H), 2.66 - 2.57 (m, 1 H), 2.48 - 2.45 (m, overlapping with DMSO signal, 1 H) 2.13 (s, 3H), 1 .98 - 1 .87 (m, 1 H), 1 .86 - 1 .76 (m, 1 H), 1 .71 - 1 .60 (m, 2H), 1 .58 (s, 6H), 1 .52 - 1 .38 (m, 1 H), 1 .27 - 1 .1 1 (m, 1 H). LC-MS: Rt = 0.69 min; MS m/z [M+H]+ 438.2
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 1001353-92-9 ]

Amines

Chemical Structure| 902152-76-5

A202025 [902152-76-5]

(S)-1-Methylpiperidin-3-amine

Similarity: 1.00

Chemical Structure| 1157849-51-8

A118276 [1157849-51-8]

(S)-1-Methylpiperidin-3-amine dihydrochloride

Similarity: 0.96

Chemical Structure| 824938-98-9

A107834 [824938-98-9]

(1S,2S)-2-(Piperidin-1-yl)cyclohexanamine

Similarity: 0.92

Chemical Structure| 1440799-70-1

A328760 [1440799-70-1]

(1-Methylpiperidin-2-yl)methanamine dihydrochloride

Similarity: 0.92

Chemical Structure| 54012-73-6

A221133 [54012-73-6]

Piperidin-3-amine

Similarity: 0.91

Related Parent Nucleus of
[ 1001353-92-9 ]

Piperidines

Chemical Structure| 902152-76-5

A202025 [902152-76-5]

(S)-1-Methylpiperidin-3-amine

Similarity: 1.00

Chemical Structure| 1157849-51-8

A118276 [1157849-51-8]

(S)-1-Methylpiperidin-3-amine dihydrochloride

Similarity: 0.96

Chemical Structure| 824938-98-9

A107834 [824938-98-9]

(1S,2S)-2-(Piperidin-1-yl)cyclohexanamine

Similarity: 0.92

Chemical Structure| 155726-05-9

A118955 [155726-05-9]

(R)-1-((1-Methylpyrrolidin-2-yl)methyl)piperidine

Similarity: 0.92

Chemical Structure| 1440799-70-1

A328760 [1440799-70-1]

(1-Methylpiperidin-2-yl)methanamine dihydrochloride

Similarity: 0.92