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[ CAS No. 298-81-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 298-81-7
Chemical Structure| 298-81-7
Structure of 298-81-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 298-81-7 ]

CAS No. :298-81-7 MDL No. :MFCD00005009
Formula : C12H8O4 Boiling Point : -
Linear Structure Formula :- InChI Key :QXKHYNVANLEOEG-UHFFFAOYSA-N
M.W : 216.19 Pubchem ID :4114
Synonyms :
8-Methoxypsoralen;Xanthotoxin;Oxsorale;Methoxypsoralen. US brand names: Ammoidin;NCI-C55903;8-MOP

Calculated chemistry of [ 298-81-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.08
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.75
TPSA : 52.58 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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 2.0
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 2.88
Consensus Log Po/w : 2.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.229 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.402 mg/ml ; 0.00186 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.63
Solubility : 0.00501 mg/ml ; 0.0000232 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.97

Safety of [ 298-81-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P201-P202-P261-P264-P270-P272-P280-P301+P312+P330-P302+P352-P308+P313-P333+P313-P405-P501 UN#:N/A
Hazard Statements:H302-H317-H341-H351 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 298-81-7 ]

* 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 [ 298-81-7 ]
  • Downstream synthetic route of [ 298-81-7 ]

[ 298-81-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 298-81-7 ]
  • [ 482-27-9 ]
Reference: [1] Journal of Organic Chemistry, 1959, vol. 24, p. 523,525
  • 2
  • [ 298-81-7 ]
  • [ 2543-94-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 2, p. 784 - 788
  • 3
  • [ 298-81-7 ]
  • [ 610-02-6 ]
Reference: [1] Chemische Berichte, 1911, vol. 44, p. 3325,3326
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