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[ CAS No. 1076-96-6 ] {[proInfo.proName]}

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Chemical Structure| 1076-96-6
Chemical Structure| 1076-96-6
Structure of 1076-96-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1076-96-6 ]

CAS No. :1076-96-6 MDL No. :MFCD00017218
Formula : C10H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NUMHUJZXKZKUBN-UHFFFAOYSA-N
M.W : 162.19 Pubchem ID :583124
Synonyms :

Calculated chemistry of [ 1076-96-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.81
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 3.11
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.171 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.0757 mg/ml ; 0.000467 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.2 mg/ml ; 0.00123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 1076-96-6 ]

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 [ 1076-96-6 ]

* 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 [ 1076-96-6 ]
  • Downstream synthetic route of [ 1076-96-6 ]

[ 1076-96-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1076-96-6 ]
  • [ 1074-61-9 ]
Reference: [1] Chemical Communications, 2018, vol. 54, # 18, p. 2236 - 2239
  • 2
  • [ 1076-96-6 ]
  • [ 46112-46-3 ]
Reference: [1] Journal of the American Chemical Society, 2006, vol. 128, # 50, p. 16020 - 16021
[2] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 11, p. 2988 - 2998
  • 3
  • [ 1076-96-6 ]
  • [ 56893-25-5 ]
Reference: [1] Tetrahedron, 2017, vol. 73, # 40, p. 5827 - 5832
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