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[ CAS No. 64407-07-4 ] {[proInfo.proName]}

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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+
3d Animation Molecule Structure of 64407-07-4
Chemical Structure| 64407-07-4
Chemical Structure| 64407-07-4
Structure of 64407-07-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 64407-07-4 ]

CAS No. :64407-07-4 MDL No. :MFCD02684191
Formula : C8H6ClN Boiling Point : -
Linear Structure Formula :- InChI Key :WRXVOTDGLNPNND-UHFFFAOYSA-N
M.W : 151.59 Pubchem ID :522126
Synonyms :

Calculated chemistry of [ 64407-07-4 ]

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) : -9.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : -3.48
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 1.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.03
Solubility : 1640.0 mg/ml ; 10.8 mol/l
Class : Highly soluble
Log S (Ali) : 3.56
Solubility : 551000.0 mg/ml ; 3630.0 mol/l
Class : Highly 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 : 1.5

Safety of [ 64407-07-4 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P501-P260-P270-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P406-P405 UN#:2923
Hazard Statements:H301-H314-H290 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 64407-07-4 ]

* 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 [ 64407-07-4 ]
  • Downstream synthetic route of [ 64407-07-4 ]

[ 64407-07-4 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 64407-07-4 ]
  • [ 19181-53-4 ]
Reference: [1] Chemische Berichte, 1901, vol. 34, p. 3366
  • 2
  • [ 64407-07-4 ]
  • [ 31719-77-4 ]
Reference: [1] Chemische Berichte, 1891, vol. 24, p. 2422
  • 3
  • [ 28188-41-2 ]
  • [ 64407-07-4 ]
Reference: [1] Organic Letters, 2008, vol. 10, # 6, p. 1107 - 1110
  • 4
  • [ 874-97-5 ]
  • [ 64407-07-4 ]
Reference: [1] Bulletin of the Korean Chemical Society, 2010, vol. 31, # 11, p. 3434 - 3436
  • 5
  • [ 63024-77-1 ]
  • [ 64407-07-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 40, p. 12316 - 12320[2] Angew. Chem., 2016, vol. 128, p. 12504 - 12508,5
  • 6
  • [ 135654-16-9 ]
  • [ 64407-07-4 ]
Reference: [1] Patent: US2002/35102, 2002, A1,
  • 7
  • [ 24964-64-5 ]
  • [ 64407-07-4 ]
Reference: [1] Catalysis Science and Technology, 2015, vol. 5, # 4, p. 2406 - 2417
  • 8
  • [ 620-22-4 ]
  • [ 64407-07-4 ]
Reference: [1] Russian Journal of General Chemistry, 2003, vol. 73, # 3, p. 389 - 393
[2] Russian Journal of Organic Chemistry, 1996, vol. 32, # 10, p. 1447 - 1470
[3] Chemische Berichte, 1891, vol. 24, p. 2422
[4] Journal of the American Chemical Society, 1980, vol. 102, # 2, p. 692 - 697
[5] Russian Journal of Organic Chemistry, 1994, vol. 30, # 12, p. 1946 - 1980[6] Zhurnal Organicheskoi Khimii, 1994, vol. 30, # 12, p. 1847 - 1881
  • 9
  • [ 7782-50-5 ]
  • [ 620-22-4 ]
  • [ 93632-91-8 ]
  • [ 64407-07-4 ]
Reference: [1] Chemische Berichte, 1891, vol. 24, p. 2422
  • 10
  • [ 64407-07-4 ]
  • [ 28188-41-2 ]
Reference: [1] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1925, vol. <6> 2, p. 426
  • 11
  • [ 64407-07-4 ]
  • [ 2941-78-8 ]
Reference: [1] Chemische Berichte, 1901, vol. 34, p. 3366
  • 12
  • [ 64407-07-4 ]
  • [ 5925-93-9 ]
Reference: [1] Chemische Berichte, 1901, vol. 34, p. 3366
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