Home Cart 0 Sign in  
X

[ CAS No. 1122-58-3 ] {[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+
3d Animation Molecule Structure of 1122-58-3
Chemical Structure| 1122-58-3
Chemical Structure| 1122-58-3
Structure of 1122-58-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1122-58-3 ]

Related Doc. of [ 1122-58-3 ]

Alternatived Products of [ 1122-58-3 ]

Product Details of [ 1122-58-3 ]

CAS No. :1122-58-3 MDL No. :MFCD00006418
Formula : C7H10N2 Boiling Point : -
Linear Structure Formula :C5NH4N(CH3)2 InChI Key :VHYFNPMBLIVWCW-UHFFFAOYSA-N
M.W : 122.17 Pubchem ID :14284
Synonyms :

Calculated chemistry of [ 1122-58-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.44
TPSA : 16.13 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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 0.9
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 1.65 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (Ali) : -1.28
Solubility : 6.4 mg/ml ; 0.0524 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.09
Solubility : 0.995 mg/ml ; 0.00815 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1122-58-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P260-P262-P264-P270-P271-P273-P280-P301+P310+P330-P302+P352+P310-P304+P340+P311-P305+P351+P338+P310-P308+P311-P332+P313-P361+P364-P391-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301+H331-H310-H315-H318-H370-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1122-58-3 ]

* 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 [ 1122-58-3 ]
  • Downstream synthetic route of [ 1122-58-3 ]

[ 1122-58-3 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 1122-58-3 ]
  • [ 50533-97-6 ]
Reference: [1] New Journal of Chemistry, 2008, vol. 32, # 6, p. 1027 - 1037
  • 2
  • [ 75-44-5 ]
  • [ 1122-58-3 ]
  • [ 1193-24-4 ]
  • [ 1193-21-1 ]
Reference: [1] Patent: US5750694, 1998, A,
  • 3
  • [ 1122-58-3 ]
  • [ 84539-35-5 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 7, p. 1064 - 1069
[2] Tetrahedron Letters, 2006, vol. 47, # 49, p. 8693 - 8697
[3] Green Chemistry, 2018, vol. 20, # 19, p. 4448 - 4452
[4] Synthetic Communications, 2009, vol. 39, # 2, p. 215 - 219
[5] Tetrahedron Letters, 1997, vol. 38, # 25, p. 4415 - 4416
[6] Heterocycles, 1987, vol. 26, # 11, p. 2905 - 2910
[7] Chemical Communications, 2006, # 25, p. 2673 - 2674
[8] Journal of the American Chemical Society, 2017, vol. 139, # 7, p. 2557 - 2560
[9] Angewandte Chemie - International Edition, 2017, vol. 56, # 45, p. 14272 - 14276
[10] Tetrahedron Letters, 2008, vol. 49, # 1, p. 189 - 194
  • 4
  • [ 1122-58-3 ]
  • [ 84539-35-5 ]
  • [ 139111-73-2 ]
Reference: [1] Russian Journal of General Chemistry, 2009, vol. 79, # 5, p. 911 - 918
  • 5
  • [ 1122-58-3 ]
  • [ 109-97-7 ]
  • [ 100-36-7 ]
  • [ 5176-27-2 ]
Reference: [1] Patent: US5574017, 1996, A,
  • 6
  • [ 1122-58-3 ]
  • [ 163685-01-6 ]
  • [ 491-11-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1996, # 8, p. 1553 - 1558
  • 7
  • [ 1122-58-3 ]
  • [ 1801-10-1 ]
Reference: [1] Patent: US6441233, 2002, B1,
  • 8
  • [ 113399-37-4 ]
  • [ 1122-58-3 ]
  • [ 63710-33-8 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1987, vol. 23, # 4, p. 742 - 746[2] Zhurnal Organicheskoi Khimii, 1987, vol. 23, # 4, p. 821 - 825
[3] Journal of Organic Chemistry USSR (English Translation), 1987, vol. 23, # 4, p. 742 - 746[4] Zhurnal Organicheskoi Khimii, 1987, vol. 23, # 4, p. 821 - 825
  • 9
  • [ 1122-58-3 ]
  • [ 4389-45-1 ]
  • [ 503-38-8 ]
  • [ 22223-49-0 ]
Reference: [1] Patent: US5962436, 1999, A,
  • 10
  • [ 1122-58-3 ]
  • [ 7417-18-7 ]
  • [ 124-63-0 ]
  • [ 121-44-8 ]
  • [ 36449-75-9 ]
Reference: [1] Patent: US6100293, 2000, A,
  • 11
  • [ 1122-58-3 ]
  • [ 5419-55-6 ]
  • [ 402-43-7 ]
  • [ 23287-26-5 ]
  • [ 145797-53-1 ]
  • [ 128796-39-4 ]
Reference: [1] Patent: US2003/109700, 2003, A1,
[2] Patent: US6197798, 2001, B1,
  • 12
  • [ 1122-58-3 ]
  • [ 84358-13-4 ]
Reference: [1] Patent: US6127422, 2000, A,
[2] Patent: EP806411, 1997, A2,
  • 13
  • [ 1122-58-3 ]
  • [ 3144-09-0 ]
  • [ 24424-99-5 ]
  • [ 121-44-8 ]
  • [ 147751-16-4 ]
Reference: [1] Patent: US6358981, 2002, B1, . Location in patent: Page column 22
  • 14
  • [ 1122-58-3 ]
  • [ 396092-82-3 ]
Reference: [1] Journal of Organic Chemistry, 2002, vol. 67, # 1, p. 238 - 241
[2] Chemistry - A European Journal, 2017, vol. 23, # 16, p. 3837 - 3849
[3] Tetrahedron Letters, 2010, vol. 51, # 50, p. 6622 - 6625
[4] Inorganic Chemistry, 2017, vol. 56, # 14, p. 8244 - 8256
[5] Patent: US2011/301148, 2011, A1, . Location in patent: Page/Page column 7
[6] Organic and Biomolecular Chemistry, 2013, vol. 11, # 46, p. 8073 - 8081
  • 15
  • [ 1122-58-3 ]
  • [ 24424-99-5 ]
  • [ 69684-69-1 ]
  • [ 255882-72-5 ]
YieldReaction ConditionsOperation in experiment
87% With triethylamine In dichloromethane To a solution of azetidine-2(S)-carboxylic acid, methyl ester hydrochloride salt (6.6 mmol, 1.0 g) in anhydrous dichloromethane (14 mL) was added di-tert-butyl dicarbonate (1.05 equiv; 6.9 mmol, 1.51 g), triethylamine (3.0 equiv; 19.8 mmol, 2.0 g, 2.76 mL), and 4-dimethyl-aminopyridine in that order at 25° C.
Evolution of gas was observed almost immediately and the reaction mixture became cloudy.
After stirring overnight (15 h) it was diluted with ethyl acetate and washed with 1N hydrochloric acid, saturated bicarbonate solution, and brine.
Drying (MgSO4), filtration, and concentration afforded N-(tert-butyloxycarbonyl)-azetidine-2(S)-carboxylic acid, methyl ester as a pale yellow oil (1.24 g, 87percent yield) of satisfactory purity.
1H NMR (400 MHz, CDCl3): δ 4.63 (dd, 1H, J=9.2, 5.2 Hz), 4.05 (m, 1H), 3.89 (m, 1H), 3.79 (s, 3H), 2.51 (m, 1H), 2.18 (m, 1H), 1.43 (s, 9H).
Reference: [1] Patent: US6645939, 2003, B1,
Recommend Products
Same Skeleton Products
Historical Records