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[ CAS No. 93138-61-5 ]

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Excepted Quantity USD 0.00
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 93138-61-5
Chemical Structure| 93138-61-5
Structure of 93138-61-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 93138-61-5 ]

CAS No. :93138-61-5 MDL No. :MFCD06411056
Formula : C12H18N2 Boiling Point : -
Linear Structure Formula :- InChI Key :SUAKIVNGQVUKJA-UHFFFAOYSA-N
M.W :190.28 g/mol Pubchem ID :3157467
Synonyms :

Calculated chemistry of [ 93138-61-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.85
TPSA : 29.26 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) : 2.4
Log Po/w (XLOGP3) : 1.21
Log Po/w (WLOGP) : 0.93
Log Po/w (MLOGP) : 1.74
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.9
Solubility : 2.39 mg/ml ; 0.0126 mol/l
Class : Very soluble
Log S (Ali) : -1.42
Solubility : 7.21 mg/ml ; 0.0379 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.164 mg/ml ; 0.000861 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 93138-61-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P301+P310+P330-P305+P351+P338 UN#:2810
Hazard Statements:H300-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 93138-61-5 ]

* 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 [ 93138-61-5 ]
  • Downstream synthetic route of [ 93138-61-5 ]

[ 93138-61-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 24424-99-5 ]
  • [ 93138-61-5 ]
  • [ 155497-10-2 ]
Reference: [1] Patent: US6166015, 2000, A,
[2] Patent: US2003/236277, 2003, A1, . Location in patent: Page 27
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