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[ CAS No. 482-27-9 ] {[proInfo.proName]}

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Chemical Structure| 482-27-9
Chemical Structure| 482-27-9
Structure of 482-27-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 482-27-9 ]

CAS No. :482-27-9 MDL No. :MFCD00017407
Formula : C13H10O5 Boiling Point : -
Linear Structure Formula :- InChI Key :DFMAXQKDIGCMTL-UHFFFAOYSA-N
M.W : 246.22 Pubchem ID :68079
Synonyms :
NSC 217988;NSC 401288
Chemical Name :4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one

Calculated chemistry of [ 482-27-9 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.15
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 65.24
TPSA : 61.81 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 : Yes
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 2.56
Log Po/w (MLOGP) : 0.89
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) : -3.01
Solubility : 0.241 mg/ml ; 0.000977 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.315 mg/ml ; 0.00128 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.76
Solubility : 0.00426 mg/ml ; 0.0000173 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.22

Safety of [ 482-27-9 ]

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 [ 482-27-9 ]

* 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 [ 482-27-9 ]

[ 482-27-9 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 14348-23-3 ]
  • [ 74-88-4 ]
  • [ 482-27-9 ]
YieldReaction ConditionsOperation in experiment
82% With potassium carbonate In N,N-dimethyl-formamide for 1 h; Reflux; Inert atmosphere Isopimpinellin (29). To a solution of 200 mg (0.9 mmol) of 25 in dry DMF (30 ml) were added K2CO3 (286 mg) and CH3I (167 l, 3.6 mmol). The mixture was heated to reflux under argon; after 1 h it was poured into cold water (100 ml) and acidified with aq. HCl (1M). The product was extracted with ethyl acetate (3 .x. 50 m1), the organic layers were combined, and the solvent was removed under reduced pressure to afford a residue, which was purified by column chromatography using 1:1 EtOAc-n-hexane as eluent. The desired fractions were concentrated and dried to give 29 as a yellowish powder (182 mg, 82percent
Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 2, p. 784 - 788
  • 2
  • [ 298-81-7 ]
  • [ 482-27-9 ]
Reference: [1] Journal of Organic Chemistry, 1959, vol. 24, p. 523,525
  • 3
  • [ 483-36-3 ]
  • [ 482-27-9 ]
Reference: [1] Journal of Organic Chemistry, 1959, vol. 24, p. 523,525
  • 4
  • [ 186581-53-3 ]
  • [ 1603-47-0 ]
  • [ 482-27-9 ]
Reference: [1] Journal of the Chemical Society, 1956, p. 4163,4168
[2] Chemische Berichte, 1938, vol. 71, p. 344,351[3] Yakugaku Zasshi, 1938, vol. 58, p. 370,377
[4] Monatshefte fuer Chemie, 1939, vol. 72, p. 179,187
[5] Yakugaku Zasshi, 1940, vol. 60, p. 57,61[6] Chem.Abstr., 1940, p. 3717
  • 5
  • [ 14348-23-3 ]
  • [ 77-78-1 ]
  • [ 482-27-9 ]
Reference: [1] Journal of Organic Chemistry, 1959, vol. 24, p. 523,525
  • 6
  • [ 186581-53-3 ]
  • [ 14348-23-3 ]
  • [ 482-27-9 ]
Reference: [1] Monatshefte fuer Chemie, 1932, vol. 59, p. 161,170
  • 7
  • [ 1603-47-0 ]
  • [ 74-88-4 ]
  • [ 482-27-9 ]
Reference: [1] Journal of the Indian Chemical Society, 1948, vol. 25, p. 139,141
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