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[ CAS No. 38235-77-7 ] {[proInfo.proName]}

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Chemical Structure| 38235-77-7
Chemical Structure| 38235-77-7
Structure of 38235-77-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 38235-77-7 ]

CAS No. :38235-77-7 MDL No. :MFCD00015010
Formula : C15H17N Boiling Point : -
Linear Structure Formula :- InChI Key :ZYZHMSJNPCYUTB-CYBMUJFWSA-N
M.W : 211.30 Pubchem ID :1268086
Synonyms :

Calculated chemistry of [ 38235-77-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.31
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.96
Log Po/w (XLOGP3) : 3.19
Log Po/w (WLOGP) : 3.06
Log Po/w (MLOGP) : 3.6
Log Po/w (SILICOS-IT) : 3.64
Consensus Log Po/w : 3.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.45
Solubility : 0.0748 mg/ml ; 0.000354 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.162 mg/ml ; 0.000769 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.81
Solubility : 0.000325 mg/ml ; 0.00000154 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 38235-77-7 ]

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 [ 38235-77-7 ]

* 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 [ 38235-77-7 ]
  • Downstream synthetic route of [ 38235-77-7 ]

[ 38235-77-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 38235-77-7 ]
  • [ 25705-52-6 ]
Reference: [1] Tetrahedron Asymmetry, 2002, vol. 13, # 14, p. 1555 - 1565
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