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[ CAS No. 16732-80-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 16732-80-2
Chemical Structure| 16732-80-2
Chemical Structure| 16732-80-2
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Product Details of [ 16732-80-2 ]

CAS No. :16732-80-2 MDL No. :MFCD00981705
Formula : C12H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZUJVXCIAKURESZ-UHFFFAOYSA-N
M.W : 203.24 Pubchem ID :12529972
Synonyms :

Calculated chemistry of [ 16732-80-2 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.35
TPSA : 42.09 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.39
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 3.19
Consensus Log Po/w : 2.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.22
Solubility : 0.123 mg/ml ; 0.000606 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.0618 mg/ml ; 0.000304 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0142 mg/ml ; 0.0000697 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 16732-80-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 16732-80-2 ]

* 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 [ 16732-80-2 ]
  • Downstream synthetic route of [ 16732-80-2 ]

[ 16732-80-2 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 16732-80-2 ]
  • [ 18474-57-2 ]
Reference: [1] Patent: US6337344, 2002, B1,
  • 2
  • [ 24512-97-8 ]
  • [ 50458-79-2 ]
  • [ 16732-80-2 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1982, # 1, p. 3 - 4
  • 3
  • [ 81803-45-4 ]
  • [ 50458-79-2 ]
  • [ 16732-80-2 ]
  • [ 81803-46-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, p. 2189 - 2197
  • 4
  • [ 24512-97-8 ]
  • [ 16732-80-2 ]
YieldReaction ConditionsOperation in experiment
62% at 140℃; for 1 h; 19.5 g (0.0844 mol) of the azide prepared accord- ing to Step 1 are added portionwise to 100 ml of xylene heated to 140 C. Once the addition is complete, the reaction mixture is left for 1 hour at 140 C. The xylene is concen trated and the residue is taken up in isopropyl ether, ltered and dried for 18 hours under vacuum at 40 C., in order to obtain white crystals; m.p.=141 C.; yield=62percent.
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1982, # 1, p. 3 - 4
[2] Patent: US2004/43995, 2004, A1, . Location in patent: Page 13
  • 5
  • [ 81803-45-4 ]
  • [ 16732-80-2 ]
Reference: [1] RSC Advances, 2014, vol. 4, # 38, p. 20048 - 20052
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, p. 2189 - 2197
[3] Patent: US6335360, 2002, B1, . Location in patent: Page column 36
[4] Organic Process Research and Development, 2018, vol. 22, # 1, p. 97 - 102
  • 6
  • [ 796069-22-2 ]
  • [ 16732-80-2 ]
Reference: [1] Patent: WO2004/99212, 2004, A1, . Location in patent: Page/Page column 34-35
[2] Patent: US2007/185121, 2007, A1,
  • 7
  • [ 81803-45-4 ]
  • [ 16732-80-2 ]
  • [ 81803-46-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, p. 2189 - 2197
  • 8
  • [ 24512-97-8 ]
  • [ 50458-79-2 ]
  • [ 16732-80-2 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1982, # 1, p. 3 - 4
  • 9
  • [ 81803-45-4 ]
  • [ 50458-79-2 ]
  • [ 16732-80-2 ]
  • [ 81803-46-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, p. 2189 - 2197
  • 10
  • [ 24512-97-8 ]
  • [ 16732-80-2 ]
  • [ 81803-51-2 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1982, # 1, p. 3 - 4
  • 11
  • [ 4966-38-5 ]
  • [ 3770-50-1 ]
  • [ 70761-93-2 ]
  • [ 16732-80-2 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1993, vol. 41, # 11, p. 1910 - 1919
[2] Chemical and Pharmaceutical Bulletin, 1993, vol. 41, # 11, p. 1910 - 1919
  • 12
  • [ 529-20-4 ]
  • [ 16732-80-2 ]
Reference: [1] Organic Process Research and Development, 2018, vol. 22, # 1, p. 97 - 102
  • 13
  • [ 83-41-0 ]
  • [ 16732-80-2 ]
Reference: [1] Gazzetta Chimica Italiana, 1957, vol. 87, p. 949,953, 958
  • 14
  • [ 70467-01-5 ]
  • [ 16732-80-2 ]
Reference: [1] Gazzetta Chimica Italiana, 1957, vol. 87, p. 949,953, 958
  • 15
  • [ 18474-57-2 ]
  • [ 64-17-5 ]
  • [ 16732-80-2 ]
Reference: [1] Gazzetta Chimica Italiana, 1957, vol. 87, p. 949,953, 958
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