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[ CAS No. 16644-30-7 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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3d Animation Molecule Structure of 16644-30-7
Chemical Structure| 16644-30-7
Chemical Structure| 16644-30-7
Structure of 16644-30-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 16644-30-7 ]

CAS No. :16644-30-7 MDL No. :MFCD00191331
Formula : C8H6ClNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :VPZKJFJWKLYFQD-UHFFFAOYSA-N
M.W : 215.59 Pubchem ID :99380
Synonyms :

Calculated chemistry of [ 16644-30-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.44
TPSA : 83.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.91
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 0.35
Consensus Log Po/w : 1.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.801 mg/ml ; 0.00372 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.148 mg/ml ; 0.000685 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.18
Solubility : 1.42 mg/ml ; 0.00661 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 16644-30-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P305+P351+P338 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 16644-30-7 ]

* 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 [ 16644-30-7 ]
  • Downstream synthetic route of [ 16644-30-7 ]

[ 16644-30-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 107-30-2 ]
  • [ 97-51-8 ]
  • [ 16644-30-7 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 22, p. 8308 - 8317
[2] Journal of Organic Chemistry, 2002, vol. 67, # 2, p. 533 - 540
[3] Patent: US5252742, 1993, A,
[4] Patent: EP529100, 1993, A1,
[5] Patent: EP530369, 1993, A1,
[6] European Journal of Organic Chemistry, 2006, # 4, p. 1050 - 1056
[7] Dyes and Pigments, 2010, vol. 86, # 1, p. 74 - 80
[8] Chemistry Letters, 1991, # 2, p. 209 - 212
[9] Chemistry Letters, 1991, # 11, p. 1873 - 1876
[10] Patent: US2004/230044, 2004, A1, . Location in patent: Page 5-6
  • 2
  • [ 97-51-8 ]
  • [ 16644-30-7 ]
Reference: [1] Patent: US5521269, 1996, A,
  • 3
  • [ 100-02-7 ]
  • [ 16644-30-7 ]
Reference: [1] European Journal of Organic Chemistry, 2006, # 4, p. 1050 - 1056
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