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[ CAS No. 58-55-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Inaccessible (Haz class 6.1), Domestic USD 80+
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Chemical Structure| 58-55-9
Chemical Structure| 58-55-9
Structure of 58-55-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 58-55-9 ]

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Product Details of [ 58-55-9 ]

CAS No. :58-55-9 MDL No. :MFCD00079619
Formula : C7H8N4O2 Boiling Point : -
Linear Structure Formula :(C5H2N4)O2(CH3)2 InChI Key :ZFXYFBGIUFBOJW-UHFFFAOYSA-N
M.W : 180.16 Pubchem ID :2153
Synonyms :
1,3-Dimethylxanthine;Theo-24;NSC 2066
Chemical Name :1,3-Dimethyl-1H-purine-2,6(3H,9H)-dione

Calculated chemistry of [ 58-55-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.29
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.14
TPSA : 72.68 ?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) : -7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.74
Log Po/w (XLOGP3) : 0.16
Log Po/w (WLOGP) : -1.04
Log Po/w (MLOGP) : -0.52
Log Po/w (SILICOS-IT) : 0.12
Consensus Log Po/w : -0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.57
Solubility : 4.85 mg/ml ; 0.0269 mol/l
Class : Very soluble
Log S (Ali) : -1.24
Solubility : 10.3 mg/ml ; 0.0571 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.1
Solubility : 14.2 mg/ml ; 0.0789 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 58-55-9 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P263-P260-P270-P202-P201-P264-P280-P308+P311-P301+P310+P330-P405 UN#:2811
Hazard Statements:H301-H360-H362-H370-H372 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 58-55-9 ]

* 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.

  • Downstream synthetic route of [ 58-55-9 ]

[ 58-55-9 ] Synthesis Path-Downstream   1~3

  • 1
  • N7-(N-methyl-N-methyloxycarbonyl)aminomethyl theophylline [ No CAS ]
  • [ 58-55-9 ]
  • [ 6642-30-4 ]
  • 2
  • [ 58-55-9 ]
  • [ 115595-27-2 ]
  • 4-(3-butenyloxy)benzoic acid - theophylline 1:1 complex [ No CAS ]
  • 3
  • [ 58-55-9 ]
  • [ 37493-16-6 ]
  • [ 86540-95-6 ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; In water; at 70℃; for 24h; General procedure: Pure enantiomers (R)- and (S)-proxyphylline were synthesized asfollows: 1 equiv theophylline and 1.15 equiv of potassium hydroxidewere dissolved at 70C in water. 1.15 equiv of (R)- or <strong>[37493-16-6](S)-1-chloro-2-propanol</strong> mixed with water was then added dropwise, and thereaction mixture was stirred over 24 h at 70C. The water wasevaporated under vacuum, and the solid was dried. The solid wasdissolved in EtOH, and heated for 3 h and filtered. After evaporatingEtOH, the crude product was purified by HPLC (YMC-Pack ODSAL250×20) with acetonitrile-H2O (1 : 9)
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