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[ CAS No. 1459-48-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1459-48-9
Chemical Structure| 1459-48-9
Chemical Structure| 1459-48-9
Structure of 1459-48-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1459-48-9 ]

CAS No. :1459-48-9 MDL No. :MFCD00193829
Formula : C16H21N Boiling Point : -
Linear Structure Formula :- InChI Key :JMBDVVUBXKXCIU-UHFFFAOYSA-N
M.W : 227.34 Pubchem ID :598544
Synonyms :

Calculated chemistry of [ 1459-48-9 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.62
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.62
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.58
Log Po/w (XLOGP3) : 4.87
Log Po/w (WLOGP) : 3.74
Log Po/w (MLOGP) : 3.98
Log Po/w (SILICOS-IT) : 3.47
Consensus Log Po/w : 3.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.51
Solubility : 0.00698 mg/ml ; 0.0000307 mol/l
Class : Moderately soluble
Log S (Ali) : -5.15
Solubility : 0.0016 mg/ml ; 0.00000706 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.11
Solubility : 0.0176 mg/ml ; 0.0000774 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.67

Safety of [ 1459-48-9 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1459-48-9 ]

* 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 [ 1459-48-9 ]
  • Downstream synthetic route of [ 1459-48-9 ]

[ 1459-48-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1459-48-9 ]
  • [ 75-36-5 ]
  • [ 1459-50-3 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, p. 1492 - 1495[2] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 8, p. 1674 - 1677
[3] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, p. 1492 - 1495[4] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 8, p. 1674 - 1677
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