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[ CAS No. 321-12-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 321-12-0
Chemical Structure| 321-12-0
Chemical Structure| 321-12-0
Structure of 321-12-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 321-12-0 ]

CAS No. :321-12-0 MDL No. :MFCD00092819
Formula : C8H7FO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UREMNBHWTNQTMS-UHFFFAOYSA-N
M.W : 154.14 Pubchem ID :242829
Synonyms :

Calculated chemistry of [ 321-12-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.33
TPSA : 37.3 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) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 2.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.232 mg/ml ; 0.00151 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.118 mg/ml ; 0.000766 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.42
Solubility : 0.583 mg/ml ; 0.00378 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.23

Safety of [ 321-12-0 ]

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

Application In Synthesis of [ 321-12-0 ]

* 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 [ 321-12-0 ]
  • Downstream synthetic route of [ 321-12-0 ]

[ 321-12-0 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 352-32-9 ]
  • [ 321-12-0 ]
Reference: [1] Journal of Organic Chemistry, 1957, vol. 22, p. 1715
  • 2
  • [ 64113-84-4 ]
  • [ 321-12-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1999, vol. 9, # 22, p. 3217 - 3220
  • 3
  • [ 352-32-9 ]
  • [ 124-38-9 ]
  • [ 321-12-0 ]
Reference: [1] Chemische Berichte, 1968, vol. 101, p. 2931 - 2937
[2] Tetrahedron Letters, 1992, vol. 33, # 49, p. 7495 - 7498
  • 4
  • [ 452-62-0 ]
  • [ 124-38-9 ]
  • [ 321-12-0 ]
Reference: [1] Journal of medicinal chemistry, 1978, vol. 21, # 1, p. 38 - 44
  • 5
  • [ 321-12-0 ]
  • [ 709-45-5 ]
Reference: [1] Bioorganic and medicinal chemistry, 2002, vol. 10, # 9, p. 3013 - 3021
[2] Bioorganic and Medicinal Chemistry Letters, 1999, vol. 9, # 22, p. 3217 - 3220
[3] Patent: WO2012/125521, 2012, A1,
[4] Organic and Biomolecular Chemistry, 2018, vol. 16, # 17, p. 3189 - 3202
  • 6
  • [ 321-12-0 ]
  • [ 74-88-4 ]
  • [ 2967-93-3 ]
YieldReaction ConditionsOperation in experiment
82% With potassium carbonate In acetoneHeating / reflux Example 143; Synthesis of (5)-5-{5-[(3,5-Bis-trifluoromethyl-benzyl)-(2-methyl-2H-tetrazol-5-yl)-amino]-7-methyl-8-trifluoromethyl-2,3,4,5-tetrahydro-benzo[b]azepin-l-ylmethyl}-2-fluoro-benzoic acid; Step 1; Preparation of 2-Fluoro-5-methyl-benzoic acid methyl ester; Heat a mixture of 2-fluoro-5-methyl-benzoic acid (1.0 g, 6.48 mmol), iodomethane (1.38g, 9.73 mmol), and potassium carbonate (2.68 g, 19.44 mmol) in acetone (20 mL) atreflux overnight. Cool the reaction and filter through Celite.(R).. Concentrate the filtrateunder reduced pressure to provide the title compound as a colorless gum (0.895 g, 82percent).
Reference: [1] Patent: WO2006/2342, 2006, A1, . Location in patent: Page/Page column 218-219
  • 7
  • [ 321-12-0 ]
  • [ 2967-93-3 ]
Reference: [1] Patent: US2003/158256, 2003, A1,
  • 8
  • [ 321-12-0 ]
  • [ 77-78-1 ]
  • [ 2967-93-3 ]
Reference: [1] Bioorganic and medicinal chemistry, 2002, vol. 10, # 9, p. 3013 - 3021
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