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[ CAS No. 3458-28-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3458-28-4
Chemical Structure| 3458-28-4
Structure of 3458-28-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3458-28-4 ]

CAS No. :3458-28-4 MDL No. :MFCD00799233
Formula : C6H12O6 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 180.16 Pubchem ID :-
Synonyms :
Carubinose;NSC 26247;(+)-Mannose

Calculated chemistry of [ 3458-28-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 5.0
Molar Refractivity : 36.97
TPSA : 118.22 Ų

Pharmacokinetics

GI absorption : Low
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) : -9.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.88
Log Po/w (XLOGP3) : -2.94
Log Po/w (WLOGP) : -3.38
Log Po/w (MLOGP) : -2.91
Log Po/w (SILICOS-IT) : -1.6
Consensus Log Po/w : -2.34

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.23
Solubility : 3030.0 mg/ml ; 16.8 mol/l
Class : Highly soluble
Log S (Ali) : 1.02
Solubility : 1870.0 mg/ml ; 10.4 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 2.45
Solubility : 50500.0 mg/ml ; 281.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.31

Safety of [ 3458-28-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3458-28-4 ]

* 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 [ 3458-28-4 ]
  • Downstream synthetic route of [ 3458-28-4 ]

[ 3458-28-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 2280-44-6 ]
  • [ 57-48-7 ]
  • [ 3458-28-4 ]
  • [ 50-70-4 ]
  • [ 527-07-1 ]
  • [ 69-79-4 ]
Reference: [1] Journal of Catalysis, 2012, vol. 295, p. 15 - 21
  • 2
  • [ 3458-28-4 ]
  • [ 108-24-7 ]
  • [ 18968-05-3 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1981, vol. 30, # 7, p. 1329 - 1331[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1981, # 7, p. 1638 - 1641
  • 3
  • [ 3458-28-4 ]
  • [ 85-87-0 ]
  • [ 65-23-6 ]
  • [ 50997-14-3 ]
  • [ 66-72-8 ]
  • [ 82-82-6 ]
Reference: [1] International Journal of Chemical Kinetics, 2007, vol. 39, # 3, p. 154 - 167
  • 4
  • [ 3458-28-4 ]
  • [ 85-87-0 ]
  • [ 65-23-6 ]
  • [ 66-72-8 ]
  • [ 82-82-6 ]
Reference: [1] International Journal of Chemical Kinetics, 2007, vol. 39, # 3, p. 154 - 167
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