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[ CAS No. 64920-29-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 64920-29-2
Chemical Structure| 64920-29-2
Structure of 64920-29-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 64920-29-2 ]

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Product Details of [ 64920-29-2 ]

CAS No. :64920-29-2 MDL No. :MFCD00037533
Formula : C12H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :STPXIOGYOLJXMZ-UHFFFAOYSA-N
M.W : 206.24 Pubchem ID :562087
Synonyms :

Calculated chemistry of [ 64920-29-2 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.93
TPSA : 43.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 2.68
Consensus Log Po/w : 2.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.755 mg/ml ; 0.00366 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.329 mg/ml ; 0.0016 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.64
Solubility : 0.0469 mg/ml ; 0.000228 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 64920-29-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 64920-29-2 ]

* 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 [ 64920-29-2 ]
  • Downstream synthetic route of [ 64920-29-2 ]

[ 64920-29-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 64920-29-2 ]
  • [ 76095-16-4 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1986, vol. 34, # 7, p. 2852 - 2858
  • 2
  • [ 64920-29-2 ]
  • [ 86499-53-8 ]
  • [ 86541-74-4 ]
Reference: [1] Patent: US4410520, 1983, A,
[2] Patent: US4575503, 1986, A,
[3] Patent: US4473575, 1984, A,
  • 3
  • [ 64920-29-2 ]
  • [ 86499-53-8 ]
  • [ 86541-74-4 ]
  • [ 86541-77-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1985, vol. 28, # 10, p. 1511 - 1516
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