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[ CAS No. 16369-21-4 ] {[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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 16369-21-4
Chemical Structure| 16369-21-4
Structure of 16369-21-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 16369-21-4 ]

CAS No. :16369-21-4 MDL No. :MFCD00002844
Formula : C5H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :BCLSJHWBDUYDTR-UHFFFAOYSA-N
M.W : 103.16 Pubchem ID :85382
Synonyms :

Calculated chemistry of [ 16369-21-4 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 30.11
TPSA : 32.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 0.01
Log Po/w (WLOGP) : -0.02
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : 0.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.22
Solubility : 61.9 mg/ml ; 0.6 mol/l
Class : Very soluble
Log S (Ali) : -0.24
Solubility : 59.5 mg/ml ; 0.577 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.29
Solubility : 5.3 mg/ml ; 0.0514 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 16369-21-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338 UN#:2735
Hazard Statements:H302+H312+H332-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 16369-21-4 ]

* 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 [ 16369-21-4 ]
  • Downstream synthetic route of [ 16369-21-4 ]

[ 16369-21-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 71-23-8 ]
  • [ 141-43-5 ]
  • [ 16369-21-4 ]
Reference: [1] Catalysis Letters, 2016, vol. 146, # 7, p. 1182 - 1193
  • 2
  • [ 74-85-1 ]
  • [ 201230-82-2 ]
  • [ 141-43-5 ]
  • [ 16369-21-4 ]
Reference: [1] Journal of Organometallic Chemistry, 1989, vol. 366, p. 403 - 408
  • 3
  • [ 106-94-5 ]
  • [ 141-43-5 ]
  • [ 16369-21-4 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 1691,1692
[2] Patent: US2139818, 1935, ,
[3] Patent: GB482886, 1936, ,
  • 4
  • [ 75-21-8 ]
  • [ 107-10-8 ]
  • [ 16369-21-4 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1901, vol. 315, p. 128
  • 5
  • [ 107-10-8 ]
  • [ 4755-77-5 ]
  • [ 16369-21-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1973, vol. 16, # 6, p. 736 - 739
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