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[ CAS No. 1127-76-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1127-76-0
Chemical Structure| 1127-76-0
Chemical Structure| 1127-76-0
Structure of 1127-76-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1127-76-0 ]

CAS No. :1127-76-0 MDL No. :MFCD00004049
Formula : C12H12 Boiling Point : -
Linear Structure Formula :- InChI Key :ZMXIYERNXPIYFR-UHFFFAOYSA-N
M.W : 156.22 Pubchem ID :14315
Synonyms :

Calculated chemistry of [ 1127-76-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.72
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 4.4
Log Po/w (WLOGP) : 3.4
Log Po/w (MLOGP) : 4.83
Log Po/w (SILICOS-IT) : 3.84
Consensus Log Po/w : 3.77

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.13
Solubility : 0.0115 mg/ml ; 0.0000739 mol/l
Class : Moderately soluble
Log S (Ali) : -4.12
Solubility : 0.0119 mg/ml ; 0.0000764 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.85
Solubility : 0.00221 mg/ml ; 0.0000141 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.0

Safety of [ 1127-76-0 ]

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 [ 1127-76-0 ]

* 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 [ 1127-76-0 ]
  • Downstream synthetic route of [ 1127-76-0 ]

[ 1127-76-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 3886-70-2 ]
  • [ 1127-76-0 ]
  • [ 42882-31-5 ]
Reference: [1] Patent: US2013/345475, 2013, A1, . Location in patent: Paragraph 0116
  • 2
  • [ 1127-76-0 ]
  • [ 91902-58-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 1, p. 89 - 112
[2] Zhurnal Obshchei Khimii, 1957, vol. 27, p. 1645,1647; engl. Ausg. S. 1715, 1717
  • 3
  • [ 463-72-9 ]
  • [ 1127-76-0 ]
  • [ 91902-58-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1888, vol. 244, p. 58
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