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[ CAS No. 16700-55-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 16700-55-3
Chemical Structure| 16700-55-3
Chemical Structure| 16700-55-3
Structure of 16700-55-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 16700-55-3 ]

CAS No. :16700-55-3 MDL No. :MFCD00016862
Formula : C9H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :CHBOWGWPYAAYFF-UHFFFAOYSA-N
M.W : 168.19 Pubchem ID :2776839
Synonyms :

Calculated chemistry of [ 16700-55-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.55
TPSA : 38.69 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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.41 mg/ml ; 0.00841 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 1.52 mg/ml ; 0.00902 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.48
Solubility : 0.562 mg/ml ; 0.00334 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 16700-55-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 16700-55-3 ]

* 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 [ 16700-55-3 ]
  • Downstream synthetic route of [ 16700-55-3 ]

[ 16700-55-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 16700-55-3 ]
  • [ 16932-49-3 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 18, p. 2050 - 2053
[2] Applied Organometallic Chemistry, 2018, vol. 32, # 4,
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