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[ CAS No. 612-13-5 ] {[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+
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Chemical Structure| 612-13-5
Chemical Structure| 612-13-5
Structure of 612-13-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 612-13-5 ]

CAS No. :612-13-5 MDL No. :MFCD00019745
Formula : C8H6ClN Boiling Point : -
Linear Structure Formula :- InChI Key :ZSHNOXOGXHXLAV-UHFFFAOYSA-N
M.W : 151.59 Pubchem ID :69152
Synonyms :

Calculated chemistry of [ 612-13-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.92
TPSA : 23.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 2.21

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.56
Solubility : 0.415 mg/ml ; 0.00274 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 0.654 mg/ml ; 0.00432 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.0495 mg/ml ; 0.000327 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 612-13-5 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P405 UN#:2923
Hazard Statements:H301-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 612-13-5 ]

* 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 [ 612-13-5 ]
  • Downstream synthetic route of [ 612-13-5 ]

[ 612-13-5 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 529-19-1 ]
  • [ 612-13-5 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 6, p. 1430 - 1433
[2] Russian Journal of General Chemistry, 2003, vol. 73, # 3, p. 389 - 393
[3] Chemische Berichte, 1887, vol. 20, p. 2222
[4] Journal of the American Chemical Society, 1925, vol. 47, p. 2191
[5] Australian Journal of Chemistry, 1965, vol. 18, p. 747 - 757
[6] Russian Journal of Organic Chemistry, 1994, vol. 30, # 12, p. 1946 - 1980[7] Zhurnal Organicheskoi Khimii, 1994, vol. 30, # 12, p. 1847 - 1881
[8] Russian Journal of Organic Chemistry, 1996, vol. 32, # 10, p. 1447 - 1470
  • 2
  • [ 118-90-1 ]
  • [ 612-13-5 ]
Reference: [1] Russian Journal of Organic Chemistry, 1996, vol. 32, # 10, p. 1447 - 1470
  • 3
  • [ 529-19-1 ]
  • [ 7782-50-5 ]
  • [ 612-13-5 ]
Reference: [1] Chemische Berichte, 1887, vol. 20, p. 2222
  • 4
  • [ 612-13-5 ]
  • [ 22115-41-9 ]
Reference: [1] Chemische Berichte, 1891, vol. 24, p. 2572
[2] Chemische Berichte, 1891, vol. 24, p. 2572
  • 5
  • [ 151-50-8 ]
  • [ 612-13-5 ]
  • [ 3759-28-2 ]
Reference: [1] Chemische Berichte, 1887, vol. 20, p. 2224
  • 6
  • [ 64-17-5 ]
  • [ 7732-18-5 ]
  • [ 151-50-8 ]
  • [ 612-13-5 ]
  • [ 3759-28-2 ]
Reference: [1] Chemische Berichte, 1887, vol. 20, p. 2222
  • 7
  • [ 996-82-7 ]
  • [ 612-13-5 ]
  • [ 27916-43-4 ]
Reference: [1] Anales de la Real Sociedad Espanola de Fisica y Quimica, 1947, vol. 43, p. 103
  • 8
  • [ 127-09-3 ]
  • [ 612-13-5 ]
  • [ 38866-59-0 ]
Reference: [1] Journal of the American Chemical Society, 1925, vol. 47, p. 2191
  • 9
  • [ 612-13-5 ]
  • [ 850649-61-5 ]
Reference: [1] Patent: WO2015/92807, 2015, A1,
[2] Patent: CN106608853, 2017, A,
  • 10
  • [ 4318-56-3 ]
  • [ 612-13-5 ]
  • [ 865758-96-9 ]
YieldReaction ConditionsOperation in experiment
85.62% With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 60℃; for 1 h; A solution of 5.66 g of 2-cyanobenzyl chloride (R1 is H and R2 is Cl), 6.00 g of 3-methyl-6-chlorouracil and 5.30 g of N, N-diisopropylethylamine in 78 ml of DMSO , The reaction mixture was stirred for 1 h at 60 ° C. The reaction was cooled to room temperature, 80 ml of ice water was slowly added dropwise, and the mixture was stirred for 1 hour under ice-cooling. The crude compound 9.08 was filtered off with a yield of 88.14percent. The crude compound III was beaten with 72.6 ml of ether at 15 ° C, filtered, washed and dried to give pure 8.82 g of compound III with a purity of 97.14percent. The total yield of compound III was 85.62percent and the purity was 99.10percent.
Reference: [1] Patent: CN106608853, 2017, A, . Location in patent: Paragraph 0025; 0028
[2] Patent: WO2015/92807, 2015, A1, . Location in patent: Sheet 7; 8
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