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[ CAS No. 620-08-6 ] {[proInfo.proName]}

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Chemical Structure| 620-08-6
Chemical Structure| 620-08-6
Structure of 620-08-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 620-08-6 ]

CAS No. :620-08-6 MDL No. :MFCD00674049
Formula : C6H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :XQABVLBGNWBWIV-UHFFFAOYSA-N
M.W : 109.13 Pubchem ID :69278
Synonyms :

Calculated chemistry of [ 620-08-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 30.73
TPSA : 22.12 ?2

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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.13
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : 1.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.64
Solubility : 2.53 mg/ml ; 0.0231 mol/l
Class : Very soluble
Log S (Ali) : -1.05
Solubility : 9.65 mg/ml ; 0.0884 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.09
Solubility : 0.891 mg/ml ; 0.00817 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 620-08-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 620-08-6 ]

* 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 [ 620-08-6 ]
  • Downstream synthetic route of [ 620-08-6 ]

[ 620-08-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 110-89-4 ]
  • [ 620-08-6 ]
  • [ 2767-90-0 ]
Reference: [1] Chemical Communications, 2018, vol. 54, # 73, p. 10324 - 10327
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