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[ CAS No. 54-47-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 54-47-7
Chemical Structure| 54-47-7
Structure of 54-47-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 54-47-7 ]

CAS No. :54-47-7 MDL No. :MFCD00006333
Formula : C8H10NO6P Boiling Point : -
Linear Structure Formula :- InChI Key :NGVDGCNFYWLIFO-UHFFFAOYSA-N
M.W : 247.14 Pubchem ID :1051
Synonyms :
Pyridoxal 5′-phosphate;Pyridoxyl phosphate;MC-1;Vitamin B6 phosphate;PLP;PAL-P;pyridoxal 5'-phosphate
Chemical Name :(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

Calculated chemistry of [ 54-47-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 4
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 53.65
TPSA : 126.76 Ų

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) : -8.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.14
Log Po/w (XLOGP3) : -1.07
Log Po/w (WLOGP) : 0.37
Log Po/w (MLOGP) : -1.91
Log Po/w (SILICOS-IT) : 0.21
Consensus Log Po/w : -0.51

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.71
Solubility : 48.0 mg/ml ; 0.194 mol/l
Class : Very soluble
Log S (Ali) : -1.1
Solubility : 19.5 mg/ml ; 0.0789 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.81
Solubility : 38.7 mg/ml ; 0.157 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.44

Safety of [ 54-47-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 54-47-7 ]

* 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 [ 54-47-7 ]
  • Downstream synthetic route of [ 54-47-7 ]

[ 54-47-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 53-91-8 ]
  • [ 54-85-3 ]
  • [ 54-47-7 ]
Reference: [1] Helvetica Chimica Acta, 1998, vol. 81, # 5, p. 837 - 844
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