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[ CAS No. 624-49-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 624-49-7
Chemical Structure| 624-49-7
Structure of 624-49-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 624-49-7 ]

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Product Details of [ 624-49-7 ]

CAS No. :624-49-7 MDL No. :MFCD00064438
Formula : C6H8O4 Boiling Point : -
Linear Structure Formula :HC(COOCH3)CHCOOCH3 InChI Key :LDCRTTXIJACKKU-ONEGZZNKSA-N
M.W : 144.13 Pubchem ID :637568
Synonyms :
NSC 25942;trans-Butenedioic Acid dimethyl ester;DMF;NSC 167432

Calculated chemistry of [ 624-49-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.05
TPSA : 52.6 ?2

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 : No
Log Kp (skin permeation) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 0.22
Log Po/w (WLOGP) : -0.11
Log Po/w (MLOGP) : 0.15
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : 0.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.61
Solubility : 35.5 mg/ml ; 0.247 mol/l
Class : Very soluble
Log S (Ali) : -0.88
Solubility : 18.8 mg/ml ; 0.131 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.1
Solubility : 115.0 mg/ml ; 0.796 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 624-49-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P270-P261-P264-P271-P272-P280-P304+P340-P302+P352-P305+P351+P338-P312-P362+P364-P403+P233-P501 UN#:N/A
Hazard Statements:H303-H312-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 624-49-7 ]

* 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.

  • Downstream synthetic route of [ 624-49-7 ]

[ 624-49-7 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 52522-40-4 ]
  • [ 594873-83-3 ]
  • [ 624-49-7 ]
  • [ 500019-49-8 ]
  • 2
  • [ 64691-33-4 ]
  • [ 52522-40-4 ]
  • [ 624-49-7 ]
  • [ 499795-16-3 ]
  • 3
  • [ 52522-40-4 ]
  • [ 459489-07-7 ]
  • [ 624-49-7 ]
  • [ 500019-41-0 ]
  • 4
  • [ 52522-40-4 ]
  • [ 189169-55-9 ]
  • [ 624-49-7 ]
  • [ 500019-34-1 ]
  • 5
  • [ 52522-40-4 ]
  • [ 151644-44-9 ]
  • [ 624-49-7 ]
  • [ 499795-20-9 ]
  • 6
  • [ 52522-40-4 ]
  • 2-[2'-(diphenylphosphino)phenyl]-4,5-dihydro-4-methyl-4-phenyloxazole [ No CAS ]
  • [ 624-49-7 ]
  • [ 500019-28-3 ]
  • 7
  • [ 52522-40-4 ]
  • [ 624-49-7 ]
  • [ 444651-87-0 ]
  • [1,2-bis[4,5-dihydro-3H-dibenzo[c-e]azepino]ethane](η2-dimethylfumarate)palladium [ No CAS ]
  • 8
  • [ 52522-40-4 ]
  • [ 99396-51-7 ]
  • [ 624-49-7 ]
  • [ 1009811-15-7 ]
  • 9
  • [ 52522-40-4 ]
  • [ 259796-48-0 ]
  • [ 624-49-7 ]
  • [ 1009811-15-7 ]
  • 10
  • [ 52522-40-4 ]
  • C40H50NO4P [ No CAS ]
  • [ 624-49-7 ]
  • C46H58NO8PPd [ No CAS ]
  • 11
  • [ 52522-40-4 ]
  • C40H50NO4P [ No CAS ]
  • [ 624-49-7 ]
  • C46H58NO8PPd [ No CAS ]
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