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[ CAS No. 1660-93-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1660-93-1
Chemical Structure| 1660-93-1
Structure of 1660-93-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1660-93-1 ]

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Product Details of [ 1660-93-1 ]

CAS No. :1660-93-1 MDL No. :MFCD00004974
Formula : C16H16N2 Boiling Point : -
Linear Structure Formula :- InChI Key :NPAXPTHCUCUHPT-UHFFFAOYSA-N
M.W : 236.31 Pubchem ID :74265
Synonyms :
TMPhen

Calculated chemistry of [ 1660-93-1 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 76.91
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 3.92
Log Po/w (WLOGP) : 4.02
Log Po/w (MLOGP) : 2.91
Log Po/w (SILICOS-IT) : 4.88
Consensus Log Po/w : 3.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.35
Solubility : 0.0105 mg/ml ; 0.0000446 mol/l
Class : Moderately soluble
Log S (Ali) : -4.16
Solubility : 0.0163 mg/ml ; 0.0000691 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.56
Solubility : 0.0000651 mg/ml ; 0.000000275 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.8

Safety of [ 1660-93-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1660-93-1 ]

* 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 [ 1660-93-1 ]
  • Downstream synthetic route of [ 1660-93-1 ]

[ 1660-93-1 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 3393-72-4 ]
  • [ 3393-64-4 ]
  • [ 1660-93-1 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 1828
  • 2
  • [ 3393-64-4 ]
  • [ 95-54-5 ]
  • [ 1660-93-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 641 - 642
  • 3
  • [ 1531-20-0 ]
  • [ 1660-93-1 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 1828
  • 4
  • [ 3393-64-4 ]
  • [ 1660-93-1 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 1828
  • 5
  • [ 88-74-4 ]
  • [ 1660-93-1 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 1828
  • 6
  • [ 14639-04-4 ]
  • [ 1660-93-1 ]
Reference: [1] Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 1988, vol. 84, # 1, p. 1 - 8
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