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[ CAS No. 114133-37-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 114133-37-8
Chemical Structure| 114133-37-8
Chemical Structure| 114133-37-8
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Product Details of [ 114133-37-8 ]

CAS No. :114133-37-8 MDL No. :MFCD00056752
Formula : C10H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :XXSDCGNHLFVSET-JTQLQIEISA-N
M.W : 165.23 Pubchem ID :7439089
Synonyms :

Calculated chemistry of [ 114133-37-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.79
TPSA : 32.26 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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.6
Solubility : 4.15 mg/ml ; 0.0251 mol/l
Class : Very soluble
Log S (Ali) : -1.27
Solubility : 8.95 mg/ml ; 0.0542 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.11
Solubility : 0.128 mg/ml ; 0.000776 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 114133-37-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 114133-37-8 ]

* 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 [ 114133-37-8 ]
  • Downstream synthetic route of [ 114133-37-8 ]

[ 114133-37-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 114133-37-8 ]
  • [ 82248-59-7 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1992, vol. 31, # 12, p. 803 - 809
[2] Tetrahedron Letters, 1991, vol. 32, # 16, p. 1901 - 1904
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