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[ CAS No. 39099-13-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 39099-13-3
Chemical Structure| 39099-13-3
Structure of 39099-13-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 39099-13-3 ]

CAS No. :39099-13-3 MDL No. :MFCD00048519
Formula : C10H15N Boiling Point : -
Linear Structure Formula :- InChI Key :RQMKHMUNQWEHDI-UHFFFAOYSA-N
M.W : 149.23 Pubchem ID :4716476
Synonyms :

Calculated chemistry of [ 39099-13-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.79
TPSA : 12.03 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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.675 mg/ml ; 0.00453 mol/l
Class : Soluble
Log S (Ali) : -2.07
Solubility : 1.28 mg/ml ; 0.00859 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.01
Solubility : 0.0145 mg/ml ; 0.0000971 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 39099-13-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 UN#:2735
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 39099-13-3 ]

* 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 [ 39099-13-3 ]
  • Downstream synthetic route of [ 39099-13-3 ]

[ 39099-13-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 26819-08-9 ]
  • [ 39099-13-3 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 20, p. 7551 - 7559
[2] Journal of the American Chemical Society, 2009, vol. 131, # 41, p. 15032 - 15040
  • 2
  • [ 25079-96-3 ]
  • [ 39099-13-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 8, p. 2714 - 2718
  • 3
  • [ 15481-55-7 ]
  • [ 104-84-7 ]
  • [ 39099-13-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1989, p. 1881 - 1886
[2] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1989, p. 1881 - 1886
  • 4
  • [ 80-40-0 ]
  • [ 104-84-7 ]
  • [ 39099-13-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1989, p. 1881 - 1886
  • 5
  • [ 515-46-8 ]
  • [ 104-84-7 ]
  • [ 39099-13-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1989, p. 1881 - 1886
  • 6
  • [ 20443-71-4 ]
  • [ 104-84-7 ]
  • [ 39099-13-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1989, p. 1881 - 1886
  • 7
  • [ 75-04-7 ]
  • [ 104-81-4 ]
  • [ 39099-13-3 ]
Reference: [1] Chemische Berichte, 1930, vol. 63, p. 2407,2410
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