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[ CAS No. 3921-12-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 3921-12-8
Chemical Structure| 3921-12-8
Chemical Structure| 3921-12-8
Structure of 3921-12-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3921-12-8 ]

CAS No. :3921-12-8 MDL No. :MFCD00156975
Formula : C9H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :SDQFDFFLPQFIHQ-UHFFFAOYSA-N
M.W : 166.17 Pubchem ID :261630
Synonyms :

Calculated chemistry of [ 3921-12-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.36
TPSA : 57.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 1.71
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 1.66
Consensus Log Po/w : 1.74

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.67
Solubility : 0.357 mg/ml ; 0.00215 mol/l
Class : Soluble
Log S (Ali) : -3.22
Solubility : 0.1 mg/ml ; 0.000604 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.96
Solubility : 1.81 mg/ml ; 0.0109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 3921-12-8 ]

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 [ 3921-12-8 ]

* 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 [ 3921-12-8 ]

[ 3921-12-8 ] Synthesis Path-Downstream   1~23

  • 1
  • [ 3921-12-8 ]
  • 1,4,7,10-tetramethyl-dibenzo[<i>b,f</i>][1,5]dioxocin-6,12-dione [ No CAS ]
  • [ 26905-05-5 ]
  • 2
  • [ 3921-12-8 ]
  • [ 108-24-7 ]
  • [ 3929-88-2 ]
  • 3
  • [ 3921-12-8 ]
  • [ 122-01-0 ]
  • [ 92524-90-8 ]
  • 4
  • [ 186581-53-3 ]
  • [ 3921-12-8 ]
  • [ 3921-13-9 ]
  • 6
  • [ 3921-12-8 ]
  • [ 77-78-1 ]
  • [ 3921-13-9 ]
  • 8
  • [ 3921-12-8 ]
  • [ 1054615-62-1 ]
  • N-((3R,4R,5R)-4,5-Dihydroxy-4-methyl-6-oxo-tetrahydro-pyran-3-yl)-2-hydroxy-3,6-dimethyl-benzamide [ No CAS ]
  • 9
  • 2-Hydroxy-3,6-dimethyl-benzoic acid (2S,3R,4R,6R)-4-hydroxy-6-methoxy-2,4-dimethyl-tetrahydro-pyran-3-yl ester [ No CAS ]
  • [ 6752-55-2 ]
  • [ 3921-12-8 ]
  • 10
  • [ 31297-30-0 ]
  • [ 7722-84-1 ]
  • alkali [ No CAS ]
  • [ 3921-12-8 ]
  • 13
  • 2.3-dioxo-4.7-dimethyl-coumaran [ No CAS ]
  • [ 3921-12-8 ]
  • 14
  • [ 15719-64-9 ]
  • sodium-<2.5-dimethyl-phenolate> [ No CAS ]
  • [ 3921-12-8 ]
  • 15
  • polyketomycin [ No CAS ]
  • [ 3921-12-8 ]
  • 16
  • [ 95-87-4 ]
  • hydrochloride of N.N-dimethyl-p-phenylenediamine [ No CAS ]
  • [ 3921-12-8 ]
  • 17
  • [ 3921-12-8 ]
  • 3,6-Dimethyl-N-((3R,4R,5R)-4-methyl-6-oxo-4,5-bis-triethylsilanyloxy-tetrahydro-pyran-3-yl)-2-triethylsilanyloxy-benzamide [ No CAS ]
  • 18
  • [ 3921-12-8 ]
  • [ 92524-74-8 ]
  • 19
  • [ 3921-12-8 ]
  • [ 90888-29-2 ]
  • 20
  • [ 3921-12-8 ]
  • [ 91497-81-3 ]
  • 21
  • [ 1245729-61-6 ]
  • [ 14031-35-7 ]
  • [ 958871-82-4 ]
  • [ 3921-12-8 ]
  • 22
  • [ 3921-12-8 ]
  • [ 56-65-5 ]
  • C19H22N5O9P [ No CAS ]
  • 23
  • [ 3921-12-8 ]
  • [ 85-61-0 ]
  • [ 958871-82-4 ]
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