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[ CAS No. 1016-77-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1016-77-9
Chemical Structure| 1016-77-9
Chemical Structure| 1016-77-9
Structure of 1016-77-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1016-77-9 ]

CAS No. :1016-77-9 MDL No. :MFCD00672015
Formula : C13H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :XNUMUNIJQMSNNN-UHFFFAOYSA-N
M.W : 261.11 Pubchem ID :70548
Synonyms :

Calculated chemistry of [ 1016-77-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.02
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 4.12
Log Po/w (WLOGP) : 3.68
Log Po/w (MLOGP) : 3.66
Log Po/w (SILICOS-IT) : 4.08
Consensus Log Po/w : 3.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.51
Solubility : 0.00799 mg/ml ; 0.0000306 mol/l
Class : Moderately soluble
Log S (Ali) : -4.18
Solubility : 0.0171 mg/ml ; 0.0000653 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.72
Solubility : 0.0005 mg/ml ; 0.00000191 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 1016-77-9 ]

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 [ 1016-77-9 ]

* 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 [ 1016-77-9 ]
  • Downstream synthetic route of [ 1016-77-9 ]

[ 1016-77-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 108-86-1 ]
  • [ 98-88-4 ]
  • [ 90-90-4 ]
  • [ 13047-06-8 ]
  • [ 1016-77-9 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 2000, vol. 65, # 5, p. 644 - 650
[2] Synthetic Communications, 2004, vol. 34, # 3, p. 479 - 485
[3] Synthetic Communications, 2014, vol. 44, # 20, p. 2921 - 2929
  • 2
  • [ 1016-77-9 ]
  • [ 10286-85-8 ]
  • [ 63710-33-8 ]
YieldReaction ConditionsOperation in experiment
62% at 80℃; for 4 h; General procedure: A mixture of 10 mmol of ketone 1–10, 30 mmol of hydroxylamine hydrochloride, 1 g of silica gel in 8 mL of formic acid was heated at 80° while stirring (TLC monitoring) for the time indicated in the table. Silica gel was filtered from the reaction mixture, the filtrate was diluted with 150 mL of water and neutralized with 20percent solution of NaOH. The separated precipitate of amides 11, 12a, 12b–16a, 16b, and 18a was filtered off, washed with water on the filter, and dried. Amides 17a, 17b, 19a, 19b, and 20 were extracted from the water solution with toluene (3 × 20 mL), the extract was dried with Na2SO4 and evaporated on a rotary evaporator. The prevailing amide isomer obtained from ketones 2–6 was isolated by recrystallization from 2-propanol. Amides 17, 17b and 19, 19b were analyzed as mixtures.
Reference: [1] Russian Journal of Organic Chemistry, 2016, vol. 52, # 2, p. 196 - 199[2] Zh. Org. Khim., 2016, vol. 52, # 2, p. 214 - 216,3
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