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[ CAS No. 129365-93-1 ] {[proInfo.proName]}

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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| 129365-93-1
Chemical Structure| 129365-93-1
Structure of 129365-93-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 129365-93-1 ]

CAS No. :129365-93-1 MDL No. :MFCD02376082
Formula : C8H6N4 Boiling Point : -
Linear Structure Formula :- InChI Key :PCKAZQYWUDIFQM-UHFFFAOYSA-N
M.W : 158.16 Pubchem ID :676368
Synonyms :

Calculated chemistry of [ 129365-93-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.68
TPSA : 99.62 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.68
Log Po/w (XLOGP3) : 0.0
Log Po/w (WLOGP) : 0.61
Log Po/w (MLOGP) : -0.43
Log Po/w (SILICOS-IT) : 0.34
Consensus Log Po/w : 0.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.19
Solubility : 10.2 mg/ml ; 0.0645 mol/l
Class : Very soluble
Log S (Ali) : -1.64
Solubility : 3.6 mg/ml ; 0.0227 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.84
Solubility : 2.29 mg/ml ; 0.0145 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 129365-93-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P301+P310-P305+P351+P338 UN#:3439
Hazard Statements:H301-H312+H332-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 129365-93-1 ]

* 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 [ 129365-93-1 ]
  • Downstream synthetic route of [ 129365-93-1 ]

[ 129365-93-1 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 76179-43-6 ]
  • [ 129365-93-1 ]
YieldReaction ConditionsOperation in experiment
55%
Stage #1: at 120℃; for 3 h; Inert atmosphere
Stage #2: With ethylenediaminetetraacetic acid; oxygen In 1-methyl-pyrrolidin-2-one; water; N,N-dimethyl-formamide at 120℃; for 2 h;
Example 41,2-Diamino-4,5-dicyanobenzene (3). A 50 mL round-bottom flask was charged with 2 (6.94 g, 19.3 mmol), and CuCN (6.91 g, 77.2 mmol, 4 eq), and a magnetic stirring bar. The vessel was capped with a septum and flushed with Ar for 10 min, and NMP (20 mL) was added. The vessel was heated to 120° C. for 3 h, then diluted with DMF (20 mL) and added to a hot aqueous solution of EDTA (88 g, 232 mmol, in 500 mL H2O) in a 1 L conical flask. Oxygen was bubbled through the mixture as it was stirred and heated for 2 h. After 2 h of this treatment, the dark heterogeneous mixture turned to a homogeneous green solution. The hot green solution was extracted twice with ethyl acetate, and the extracts were washed with water, followed by brine, dried over Na2SO4, filtered, and concentrated to dryness. The residue was recrystallized (EtOH/water), giving tiny tan needles (1.66 g, 55percent): mp 262-264° C.; NMR (d6-acetone) δ 5.40 (br s, 4H), 7.04 (s, 2H); 13C NMR (d6-acetone) δ 103.8, 117.1, 117.4, 139.4; FAB-MS obsd 158.0591, calcd 158.0592 (C6H6N4).
Reference: [1] Photochemistry and Photobiology, 2010, vol. 86, # 1, p. 168 - 175
[2] Patent: US2011/15388, 2011, A1, . Location in patent: Page/Page column 26
  • 2
  • [ 54512-79-7 ]
  • [ 129365-93-1 ]
Reference: [1] Chemistry - An Asian Journal, 2014, vol. 9, # 1, p. 253 - 260
[2] Synthesis, 2008, # 8, p. 1179 - 1181
[3] Chemistry - A European Journal, 2015, vol. 21, # 48, p. 17314 - 17323
  • 3
  • [ 79319-38-3 ]
  • [ 129365-93-1 ]
Reference: [1] Russian Journal of General Chemistry, 1999, vol. 69, # 8, p. 1321 - 1324
[2] Chemical Communications, 2002, # 19, p. 2236 - 2237
  • 4
  • [ 544-92-3 ]
  • [ 49764-63-8 ]
  • [ 129365-93-1 ]
Reference: [1] Chemical Communications, 2001, # 24, p. 2596 - 2597
[2] Chemistry - A European Journal, 2003, vol. 9, # 5, p. 1233 - 1241
  • 5
  • [ 544-92-3 ]
  • [ 76179-43-6 ]
  • [ 129365-93-1 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 9, p. 3345 - 3356
  • 6
  • [ 75293-97-9 ]
  • [ 129365-93-1 ]
Reference: [1] Chemical Communications, 2002, # 19, p. 2236 - 2237
  • 7
  • [ 54558-18-8 ]
  • [ 129365-93-1 ]
Reference: [1] Chemical Communications, 2002, # 19, p. 2236 - 2237
  • 8
  • [ 29270-47-1 ]
  • [ 129365-93-1 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 9, p. 3345 - 3356
  • 9
  • [ 528-29-0 ]
  • [ 129365-93-1 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 9, p. 3345 - 3356
  • 10
  • [ 18392-81-9 ]
  • [ 129365-93-1 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 48, p. 17314 - 17323
  • 11
  • [ 95-54-5 ]
  • [ 129365-93-1 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 48, p. 17314 - 17323
  • 12
  • [ 49633-28-5 ]
  • [ 129365-93-1 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 48, p. 17314 - 17323
  • 13
  • [ 88617-67-8 ]
  • [ 129365-93-1 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 48, p. 17314 - 17323
  • 14
  • [ 49764-63-8 ]
  • [ 129365-93-1 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 48, p. 17314 - 17323
  • 15
  • [ 49764-63-8 ]
  • [ 129365-93-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2009, vol. 46, # 5, p. 936 - 948
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