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[ CAS No. 1072-63-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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| 1072-63-5
Chemical Structure| 1072-63-5
Structure of 1072-63-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1072-63-5 ]

CAS No. :1072-63-5 MDL No. :MFCD00005297
Formula : C5H6N2 Boiling Point : -
Linear Structure Formula :N2C3H3CHCH2 InChI Key :OSSNTDFYBPYIEC-UHFFFAOYSA-N
M.W : 94.11 Pubchem ID :66171
Synonyms :

Calculated chemistry of [ 1072-63-5 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 28.61
TPSA : 17.82 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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 0.53
Log Po/w (WLOGP) : 0.87
Log Po/w (MLOGP) : -0.15
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : 0.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.22
Solubility : 5.67 mg/ml ; 0.0603 mol/l
Class : Very soluble
Log S (Ali) : -0.48
Solubility : 31.5 mg/ml ; 0.335 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.77
Solubility : 16.1 mg/ml ; 0.171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 1072-63-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P201-P280-P301+P312+P330-P305+P351+P338+P310-P308+P313 UN#:3267
Hazard Statements:H302-H318-H360 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1072-63-5 ]

* 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 [ 1072-63-5 ]
  • Downstream synthetic route of [ 1072-63-5 ]

[ 1072-63-5 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 288-32-4 ]
  • [ 74-86-2 ]
  • [ 1072-63-5 ]
Reference: [1] Russian Journal of Physical Chemistry A, 2007, vol. 81, # 3, p. 335 - 338
[2] J. Appl. Chem. USSR (Engl. Transl.), 1982, vol. 55, # 3, p. 506 - 510[3] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1982, vol. 55, # 3, p. 555 - 560
[4] J. Appl. Chem. USSR (Engl. Transl.), 1983, vol. 56, # 10, p. 2123 - 2126[5] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1982, vol. 56, # 10, p. 2289 - 2292
[6] DRP/DRBP Org.Chem.,
[7] Justus Liebigs Annalen der Chemie, 1956, vol. 601, p. 81,104
[8] Patent: US6384216, 2002, B1, . Location in patent: Page column 8
[9] Patent: US2002/38059, 2002, A1,
  • 2
  • [ 92952-84-6 ]
  • [ 1072-63-5 ]
Reference: [1] Synthetic Communications, 2000, vol. 30, # 18, p. 3341 - 3352
  • 3
  • [ 288-32-4 ]
  • [ 2768-02-7 ]
  • [ 1072-63-5 ]
Reference: [1] Tetrahedron Letters, 2007, vol. 48, # 44, p. 7845 - 7848
[2] Mendeleev Communications, 2011, vol. 21, # 6, p. 326 - 328
  • 4
  • [ 288-32-4 ]
  • [ 106-93-4 ]
  • [ 1072-63-5 ]
  • [ 70780-90-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1988, vol. 25, p. 771 - 782
  • 5
  • [ 288-32-4 ]
  • [ 593-60-2 ]
  • [ 1072-63-5 ]
Reference: [1] Tetrahedron, 2001, vol. 57, # 50, p. 9951 - 9957
  • 6
  • [ 288-32-4 ]
  • [ 107-06-2 ]
  • [ 1072-63-5 ]
  • [ 70780-90-4 ]
Reference: [1] Organometallics, 2018, vol. 37, # 20, p. 3598 - 3610
[2] Heterocycles, 1992, vol. 34, # 7, p. 1365 - 1373
  • 7
  • [ 288-32-4 ]
  • [ 108-05-4 ]
  • [ 1072-63-5 ]
Reference: [1] Russian Journal of Organic Chemistry, 2002, vol. 38, # 7, p. 1056 - 1059
  • 8
  • [ 10464-67-2 ]
  • [ 1072-63-5 ]
Reference: [1] Russian Journal of General Chemistry, 2007, vol. 77, # 12, p. 2176 - 2178
  • 9
  • [ 1072-63-5 ]
  • [ 1615-14-1 ]
YieldReaction ConditionsOperation in experiment
83%
Stage #1: With 9-bora-bicyclo[3.3.1]nonane In tetrahydrofuran for 5 h; Inert atmosphere; Reflux
Stage #2: With water; dihydrogen peroxide; sodium hydroxide In tetrahydrofuran at 20℃;
A 100-mL round-bottom flask, equipped with reflux condenser and magnetic stirrer was flame dried while flushed with nitrogen. Anhydrous tetrahydrofuran (THF) 50 ml_ was added into the flask via syringe. THF solution of 0.5M 9-borabicyclo[3.3.1]nonane (9-BBN) (0.02 mole) was added, followed by 0.021 mole of freshly distilled 1 -vinyl imidazole. The reaction mixture was refluxed for 5 hours. The reaction mixture was gradually cooled to room temperature and 25 ml_ of 3M odium hydroxide solution was added. Later 25 ml_ of 30percent hydrogen peroxide was added dropwise into the flask and the mixture was stirred for 5 hours to complete oxidation. The reaction mixture was extracted with 20-mL portions of ethyl ether, and the combined extracts dried with anhydrous magnesium sulfate. Distillation under reduced pressure gave 83percent of 1.
Reference: [1] Patent: WO2010/33014, 2010, A2, . Location in patent: Page/Page column 6-7
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