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[ CAS No. 612-19-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 612-19-1
Chemical Structure| 612-19-1
Chemical Structure| 612-19-1
Structure of 612-19-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 612-19-1 ]

CAS No. :612-19-1 MDL No. :MFCD00045838
Formula : C9H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CGMMPMYKMDITEA-UHFFFAOYSA-N
M.W : 150.17 Pubchem ID :34170
Synonyms :

Calculated chemistry of [ 612-19-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.17
TPSA : 37.3 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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 2.25
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 0.971 mg/ml ; 0.00647 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 0.898 mg/ml ; 0.00598 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.429 mg/ml ; 0.00286 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 612-19-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 612-19-1 ]

* 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 [ 612-19-1 ]
  • Downstream synthetic route of [ 612-19-1 ]

[ 612-19-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 612-19-1 ]
  • [ 767-90-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1918, vol. 417, p. 75
[2] Journal of the American Chemical Society, 1991, vol. 113, # 25, p. 9630 - 9639
[3] Patent: EP3196191, 2017, A1, . Location in patent: Paragraph 0053; 0054
  • 2
  • [ 496-11-7 ]
  • [ 22927-13-5 ]
  • [ 767-90-8 ]
  • [ 83-33-0 ]
  • [ 612-19-1 ]
Reference: [1] Chemical Communications (Cambridge, United Kingdom), 2018, vol. 54, # 86, p. 12194 - 12197
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