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[ CAS No. 89-33-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 89-33-8
Chemical Structure| 89-33-8
Structure of 89-33-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 89-33-8 ]

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Product Details of [ 89-33-8 ]

CAS No. :89-33-8 MDL No. :MFCD00020764
Formula : C12H12N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :WBFXQKNQVZMOSQ-UHFFFAOYSA-N
M.W : 232.24 Pubchem ID :66636
Synonyms :

Calculated chemistry of [ 89-33-8 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 69.19
TPSA : 58.97 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 0.58
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 1.93
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 1.2 mg/ml ; 0.00519 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.824 mg/ml ; 0.00355 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.247 mg/ml ; 0.00106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.69

Safety of [ 89-33-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 89-33-8 ]

* 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.

  • Upstream synthesis route of [ 89-33-8 ]

[ 89-33-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 762-21-0 ]
  • [ 89-33-8 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 5, p. 2794 - 2802
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