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[ CAS No. 1129-69-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1129-69-7
Chemical Structure| 1129-69-7
Chemical Structure| 1129-69-7
Structure of 1129-69-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1129-69-7 ]

CAS No. :1129-69-7 MDL No. :MFCD00023552
Formula : C11H17N Boiling Point : -
Linear Structure Formula :- InChI Key :NZLJDTKLZIMONR-UHFFFAOYSA-N
M.W : 163.26 Pubchem ID :70797
Synonyms :

Calculated chemistry of [ 1129-69-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.55
Num. rotatable bonds : 5
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.24
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 3.43
Log Po/w (WLOGP) : 3.2
Log Po/w (MLOGP) : 2.39
Log Po/w (SILICOS-IT) : 3.49
Consensus Log Po/w : 3.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.144 mg/ml ; 0.000885 mol/l
Class : Soluble
Log S (Ali) : -3.38
Solubility : 0.0679 mg/ml ; 0.000416 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.43
Solubility : 0.00612 mg/ml ; 0.0000375 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 1129-69-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1129-69-7 ]

* 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 [ 1129-69-7 ]
  • Downstream synthetic route of [ 1129-69-7 ]

[ 1129-69-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 110-86-1 ]
  • [ 17774-09-3 ]
  • [ 1129-69-7 ]
  • [ 27876-24-0 ]
Reference: [1] Journal of Organic Chemistry, 1985, vol. 50, # 18, p. 3423 - 3425
  • 2
  • [ 3761-92-0 ]
  • [ 1129-69-7 ]
  • [ 27876-24-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1984, vol. 57, # 7, p. 1994 - 1999
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