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[ CAS No. 930-62-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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| 930-62-1
Chemical Structure| 930-62-1
Structure of 930-62-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 930-62-1 ]

CAS No. :930-62-1 MDL No. :MFCD00022365
Formula : C5H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :LLPKQRMDOFYSGZ-UHFFFAOYSA-N
M.W :96.13 Pubchem ID :70259
Synonyms :

Calculated chemistry of [ 930-62-1 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.52
TPSA : 28.68 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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : -0.06
Log Po/w (SILICOS-IT) : 1.87
Consensus Log Po/w : 0.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.51
Solubility : 3.0 mg/ml ; 0.0312 mol/l
Class : Very soluble
Log S (Ali) : -1.05
Solubility : 8.65 mg/ml ; 0.09 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.92
Solubility : 1.15 mg/ml ; 0.0119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 930-62-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:3263
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 930-62-1 ]

* 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 [ 930-62-1 ]
  • Downstream synthetic route of [ 930-62-1 ]

[ 930-62-1 ] Synthesis Path-Upstream   1~22

  • 1
  • [ 52726-31-5 ]
  • [ 930-62-1 ]
YieldReaction ConditionsOperation in experiment
16% With triethylsilane; palladium 10% on activated carbon In tetrahydrofuran at 20℃; for 24 h; Inert atmosphere General procedure: A 16 mL vial with a PTFE/silicone septum and a nitrogen-bubbler line was charged with N-benzylbenzimidazole (208.1 mg, 1.0 mmol), Pd/C (10 wt percent, dry powder, reduced) (20 mg) and THF (5 mL). The mixture was treated at rt with triethylsilane (320 µL, 2.0 mmol) and then stirred under nitrogen for 14 h at rt. The mixture was filtered through a 0.45 µM PTFE syringe filter and the filtrate was concentrated in vacuo. The residue was purified by column chromatography (0 to 10percent MeOH/ dichloromethane) to afford benzimidazole as a colorless solid (117.6 mg, 0.996 mmol 99percent). The reactions generally exhibit an induction period of 5 to 30 min as indicated by the initiation of gas release (i.e., bubbling) from the reaction mixture. The use of Pd/C on a dry matrix is imperative as wet Pd/C results in decreased yield or no reaction.
Reference: [1] Tetrahedron Letters, 2015, vol. 56, # 21, p. 2688 - 2690
  • 2
  • [ 64-19-7 ]
  • [ 78-90-0 ]
  • [ 930-62-1 ]
  • [ 930-62-1 ]
Reference: [1] Bull. Russ. Acad. Sci. Div. Chem. Sci. (Engl. Transl.), 1992, vol. 41, # 4, p. 728 - 734[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1992, # 4, p. 932 - 940
  • 3
  • [ 96-26-4 ]
  • [ 75-07-0 ]
  • [ 930-62-1 ]
Reference: [1] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1929, vol. 183, p. 71
  • 4
  • [ 75-07-0 ]
  • [ 78-98-8 ]
  • [ 930-62-1 ]
Reference: [1] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1929, vol. 183, p. 71
  • 5
  • [ 6014-42-2 ]
  • [ 930-62-1 ]
Reference: [1] Chemische Berichte, 1907, vol. 40, p. 801
[2] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1914, vol. 92, p. 279,281
  • 6
  • [ 6014-42-2 ]
  • [ 822-36-6 ]
  • [ 930-62-1 ]
Reference: [1] Chemische Berichte, 1907, vol. 40, p. 801
  • 7
  • [ 66675-19-2 ]
  • [ 108-24-7 ]
  • [ 930-62-1 ]
Reference: [1] Chemische Berichte, 1922, vol. 55, p. 3708
  • 8
  • [ 50-99-7 ]
  • [ 75-07-0 ]
  • [ 930-62-1 ]
Reference: [1] Chemische Berichte, 1906, vol. 39, p. 3887
  • 9
  • [ 50-99-7 ]
  • [ 75-07-0 ]
  • [ 930-62-1 ]
Reference: [1] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1929, vol. 183, p. 71
  • 10
  • [ 592-20-1 ]
  • [ 75-07-0 ]
  • [ 930-62-1 ]
Reference: [1] Chemische Berichte, 1935, vol. 68, p. 1953,1956
  • 11
  • [ 930-61-0 ]
  • [ 67-66-3 ]
  • [ 5053-43-0 ]
  • [ 95-58-9 ]
  • [ 693-98-1 ]
  • [ 930-62-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 12
  • [ 6338-45-0 ]
  • [ 10447-93-5 ]
  • [ 930-62-1 ]
Reference: [1] Journal of the Chemical Society, 1903, vol. 83, p. 469
[2] Journal of the Chemical Society, 1910, vol. 97, p. 1820
[3] Chemische Berichte, 1906, vol. 39, p. 3889
  • 13
  • [ 930-61-0 ]
  • [ 67-66-3 ]
  • [ 5053-43-0 ]
  • [ 4994-86-9 ]
  • [ 693-98-1 ]
  • [ 930-62-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 14
  • [ 930-61-0 ]
  • [ 67-66-3 ]
  • [ 4994-86-9 ]
  • [ 693-98-1 ]
  • [ 930-62-1 ]
  • [ 75712-73-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 15
  • [ 930-61-0 ]
  • [ 67-66-3 ]
  • [ 5053-43-0 ]
  • [ 4994-86-9 ]
  • [ 693-98-1 ]
  • [ 930-62-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 16
  • [ 930-61-0 ]
  • [ 67-66-3 ]
  • [ 4994-86-9 ]
  • [ 693-98-1 ]
  • [ 930-62-1 ]
  • [ 75712-73-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 17
  • [ 930-61-0 ]
  • [ 67-66-3 ]
  • [ 5053-43-0 ]
  • [ 95-58-9 ]
  • [ 693-98-1 ]
  • [ 930-62-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 18
  • [ 930-62-1 ]
  • [ 67-66-3 ]
  • [ 4472-45-1 ]
  • [ 95-89-6 ]
  • [ 75712-74-2 ]
  • [ 75712-73-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1427 - 1430
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1427 - 1430
  • 19
  • [ 930-62-1 ]
  • [ 67-66-3 ]
  • [ 4472-45-1 ]
  • [ 95-89-6 ]
  • [ 38557-72-1 ]
  • [ 75712-73-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1427 - 1430
  • 20
  • [ 930-62-1 ]
  • [ 67-66-3 ]
  • [ 4472-45-1 ]
  • [ 95-89-6 ]
  • [ 75712-74-2 ]
  • [ 75712-73-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1427 - 1430
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1427 - 1430
  • 21
  • [ 930-62-1 ]
  • [ 67-66-3 ]
  • [ 4472-45-1 ]
  • [ 95-89-6 ]
  • [ 38557-72-1 ]
  • [ 75712-73-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1427 - 1430
  • 22
  • [ 930-62-1 ]
  • [ 67-66-3 ]
  • [ 4472-45-1 ]
  • [ 95-89-6 ]
  • [ 38557-72-1 ]
  • [ 75712-73-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1427 - 1430
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